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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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).