2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid

C14H11ClN2O2S2 — CID 104836732

IUPAC2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2c(Cl)cccc2n1Cc1ccsc1
InChIInChI=1S/C14H11ClN2O2S2/c15-10-2-1-3-11-13(10)16-14(21-8-12(18)19)17(11)6-9-4-5-20-7-9/h1-5,7H,6,8H2,(H,18,19)
InChIKeyIXBFGXKWPIOJHW-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.98
Rot. Bonds5

About 2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104836732) has the molecular formula C14H11ClN2O2S2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID104836732
Molecular FormulaC14H11ClN2O2S2
Molecular Weight338.84 g/mol
Exact Mass338.00
IUPAC Name2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2c(Cl)cccc2n1Cc1ccsc1
InChIInChI=1S/C14H11ClN2O2S2/c15-10-2-1-3-11-13(10)16-14(21-8-12(18)19)17(11)6-9-4-5-20-7-9/h1-5,7H,6,8H2,(H,18,19)
InChIKeyIXBFGXKWPIOJHW-UHFFFAOYSA-N
XLogP3.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836709
2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836728
2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836668
2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836688
2-[4-chloro-1-(4-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836697
2-[4-chloro-1-(1-cyclopropylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836698
2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836712
2-(4-fluoro-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66351948
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61474640
ethyl 4-benzyl-8-chloro-3-oxoquinoxaline-2-carboxylate
CID 177406428
3-(2-amino-4-chlorobenzimidazol-1-yl)propanoic acid
CID 84736899

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 104836732) is 2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2c(Cl)cccc2n1Cc1ccsc1.
What is the InChIKey of 2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is IXBFGXKWPIOJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S2/c15-10-2-1-3-11-13(10)16-14(21-8-12(18)19)17(11)6-9-4-5-20-7-9/h1-5,7H,6,8H2,(H,18,19).
What are the key properties of 2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 338.84 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104836732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).