2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid

C17H14ClN3O4S — CID 2166318

IUPAC2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)[nH]c2c1
InChIInChI=1S/C17H14ClN3O4S/c1-25-10-3-5-13-14(7-10)21-17(20-13)26-8-15(22)19-9-2-4-12(18)11(6-9)16(23)24/h2-7H,8H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyWJERGNOMODNDAB-UHFFFAOYSA-N
MW391.84 g/mol
LogP3.65
Rot. Bonds6

About 2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid

2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2166318) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is 2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID2166318
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC Name2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)[nH]c2c1
InChIInChI=1S/C17H14ClN3O4S/c1-25-10-3-5-13-14(7-10)21-17(20-13)26-8-15(22)19-9-2-4-12(18)11(6-9)16(23)24/h2-7H,8H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyWJERGNOMODNDAB-UHFFFAOYSA-N
XLogP3.65
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
N-(3-bromo-4-methylphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7225656
N-(5-chloro-2-pyridinyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4818018
dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 18078072
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1304709
[4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate
CID 23856518
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4042810
N-(2,6-difluorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2081440
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 17138634
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzamide
CID 728051
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1348333
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1399536

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 2166318) is 2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is COc1ccc2nc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)[nH]c2c1.
What is the InChIKey of 2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is WJERGNOMODNDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c1-25-10-3-5-13-14(7-10)21-17(20-13)26-8-15(22)19-9-2-4-12(18)11(6-9)16(23)24/h2-7H,8H2,1H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 391.84 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2166318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).