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54D : Summary

Code

54D

One-letter code

X

Molecule name

methyl thiophene-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl thiophene-2-carboxylate
OpenEye OEToolkits 1.5.0 methyl thiophene-2-carboxylate

Formula

C6 H6 O2 S

Formal charge

0

Molecular weight

142.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)c1sccc1
SMILES CACTVS 3.341 COC(=O)c1sccc1
SMILES OpenEye OEToolkits 1.5.0 COC(=O)c1cccs1
Canonical SMILES CACTVS 3.341 COC(=O)c1sccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 COC(=O)c1cccs1

IUPAC InChI

InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

IUPAC InChI key

PGBFYLVIMDQYMS-UHFFFAOYSA-N
54D

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



54D : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O8 O O8 N N N 0 1.723 -1.48 0.004
2 C6 C C6 N N N 0 1.187 -0.388 0.004
3 O7 O O7 N N N 0 1.938 0.732 0.0
4 C9 C C9 N N N 0 3.38 0.559 -0.004
5 C2 C C2 N Y N 0 -0.274 -0.29 0.002
6 S3 S S3 N Y N 0 -1.195 1.207 0.001
7 C4 C C4 N Y N 0 -2.672 0.353 -0.001
8 C5 C C5 N Y N 0 -2.461 -0.969 -0.001
9 C1 C C1 N Y N 0 -1.14 -1.348 -0.005
10 H9 H H9 N N N 0 3.863 1.536 -0.007
11 H9A H H9A N N N 0 3.682 0.007 0.886
12 H9B H H9B N N N 0 3.677 0.004 -0.894
13 H4 H H4 N N N 0 -3.648 0.817 -0.002
14 H5 H H5 N N N 0 -3.269 -1.685 -0.002
15 H1 H H1 N N N 0 -0.818 -2.379 -0.01



54D : Chemical Bonds

Total Number of Bonds: 15
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O8 C6 O C doub 1.22 N N
2 C6 O7 C O sing 1.35 N N
3 C6 C2 C C sing 1.46 N N
4 O7 C9 O C sing 1.45 N N
5 C2 S3 C S sing 1.76 N Y
6 C2 C1 C C doub 1.37 N Y
7 S3 C4 S C sing 1.71 N Y
8 C4 C5 C C doub 1.34 N Y
9 C5 C1 C C sing 1.37 N Y
10 C9 H9 C H sing 1.09 N N
11 C9 H9A C H sing 1.09 N N
12 C9 H9B C H sing 1.09 N N
13 C4 H4 C H sing 1.08 N N
14 C5 H5 C H sing 1.08 N N
15 C1 H1 C H sing 1.08 N N



54D : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
54D 3d6b Open in New Window Bound ligand 1 1