3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid

C14H12N2O3S2 — CID 63639169

IUPAC3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCOc1ccc2nc(SCc3ccsc3C(=O)O)[nH]c2c1
InChIInChI=1S/C14H12N2O3S2/c1-19-9-2-3-10-11(6-9)16-14(15-10)21-7-8-4-5-20-12(8)13(17)18/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyPCHMXLALXFFAAX-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.62
Rot. Bonds5

About 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid

3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 63639169) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID63639169
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Name3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCOc1ccc2nc(SCc3ccsc3C(=O)O)[nH]c2c1
InChIInChI=1S/C14H12N2O3S2/c1-19-9-2-3-10-11(6-9)16-14(15-10)21-7-8-4-5-20-12(8)13(17)18/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyPCHMXLALXFFAAX-UHFFFAOYSA-N
XLogP3.62
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 134065477
7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
CID 7152429
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38866722
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
CID 2858387
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzamide
CID 728051
7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7225640

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 63639169) is 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid is COc1ccc2nc(SCc3ccsc3C(=O)O)[nH]c2c1.
What is the InChIKey of 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is PCHMXLALXFFAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-19-9-2-3-10-11(6-9)16-14(15-10)21-7-8-4-5-20-12(8)13(17)18/h2-6H,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 320.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).