2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

C14H17ClN2O3S — CID 64604078

IUPAC2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOCCC(C)n1c(SCC(=O)O)nc2cccc(Cl)c21
InChIInChI=1S/C14H17ClN2O3S/c1-9(6-7-20-2)17-13-10(15)4-3-5-11(13)16-14(17)21-8-12(18)19/h3-5,9H,6-8H2,1-2H3,(H,18,19)
InChIKeySMMDTJNYEVLAQW-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.46
Rot. Bonds7

About 2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 64604078) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID64604078
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOCCC(C)n1c(SCC(=O)O)nc2cccc(Cl)c21
InChIInChI=1S/C14H17ClN2O3S/c1-9(6-7-20-2)17-13-10(15)4-3-5-11(13)16-14(17)21-8-12(18)19/h3-5,9H,6-8H2,1-2H3,(H,18,19)
InChIKeySMMDTJNYEVLAQW-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-[3-(4-methoxybutan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 81141390
2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661268
2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661304
2-[7-chloro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330046
2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 64604729
2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552100
2-[[4-(4-methoxybutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64605295
2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 81138146
2-[4-chloro-1-(4-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836697
2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836688
2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836712
3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid
CID 54920211

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 64604078) is 2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is COCCC(C)n1c(SCC(=O)O)nc2cccc(Cl)c21.
What is the InChIKey of 2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is SMMDTJNYEVLAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-9(6-7-20-2)17-13-10(15)4-3-5-11(13)16-14(17)21-8-12(18)19/h3-5,9H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[7-chloro-1-(4-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-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64604078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).