2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

C14H17ClN2O3S — CID 115470290

IUPAC2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(COC)n1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C14H17ClN2O3S/c1-3-10(7-20-2)17-12-6-9(15)4-5-11(12)16-14(17)21-8-13(18)19/h4-6,10H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyCSHQEKRNKAFFEA-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.46
Rot. Bonds7

About 2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 115470290) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID115470290
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(COC)n1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C14H17ClN2O3S/c1-3-10(7-20-2)17-12-6-9(15)4-5-11(12)16-14(17)21-8-13(18)19/h4-6,10H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyCSHQEKRNKAFFEA-UHFFFAOYSA-N
XLogP3.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470232
2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470265
6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole
CID 113316386
2-[3-(1-methoxybutan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 81141388
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470221
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 43659654
2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347300
2-[3-(1-methoxybutan-2-yl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79279621
2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763111
2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470259
2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 83017273

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 115470290) is 2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is CCC(COC)n1c(SCC(=O)O)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is CSHQEKRNKAFFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-3-10(7-20-2)17-12-6-9(15)4-5-11(12)16-14(17)21-8-13(18)19/h4-6,10H,3,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 328.82 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115470290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).