2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid

C20H15ClN2O3S — CID 58387115

IUPAC2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESCC(=O)Cc1ccc(C#Cc2cc3[nH]c(SCC(=O)O)nc3cc2Cl)cc1
InChIInChI=1S/C20H15ClN2O3S/c1-12(24)8-14-4-2-13(3-5-14)6-7-15-9-17-18(10-16(15)21)23-20(22-17)27-11-19(25)26/h2-5,9-10H,8,11H2,1H3,(H,22,23)(H,25,26)
InChIKeyHCLVQILDDJXJJY-UHFFFAOYSA-N
MW398.87 g/mol
LogP3.92
Rot. Bonds5

About 2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid

2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 58387115) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
PubChem CID58387115
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESCC(=O)Cc1ccc(C#Cc2cc3[nH]c(SCC(=O)O)nc3cc2Cl)cc1
InChIInChI=1S/C20H15ClN2O3S/c1-12(24)8-14-4-2-13(3-5-14)6-7-15-9-17-18(10-16(15)21)23-20(22-17)27-11-19(25)26/h2-5,9-10H,8,11H2,1H3,(H,22,23)(H,25,26)
InChIKeyHCLVQILDDJXJJY-UHFFFAOYSA-N
XLogP3.92
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 67339140
2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387142
2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387167
[5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid
CID 70892643
2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid
CID 5220208
2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387209
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
1-(4-chlorophenyl)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 854784
acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione
CID 173067513
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid
CID 143984710
2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 91227401

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid (CID 58387115) is 2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid is CC(=O)Cc1ccc(C#Cc2cc3[nH]c(SCC(=O)O)nc3cc2Cl)cc1.
What is the InChIKey of 2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is HCLVQILDDJXJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-12(24)8-14-4-2-13(3-5-14)6-7-15-9-17-18(10-16(15)21)23-20(22-17)27-11-19(25)26/h2-5,9-10H,8,11H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 398.87 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 58387115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).