2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid

C14H16N2O4S — CID 61294074

IUPAC2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCOC(=O)CCn1c(SCC(=O)O)nc2cc(C)ccc21
InChIInChI=1S/C14H16N2O4S/c1-9-3-4-11-10(7-9)15-14(21-8-12(17)18)16(11)6-5-13(19)20-2/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyOYCYEFWEGXHFQG-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.08
Rot. Bonds6

About 2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid

2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 61294074) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
PubChem CID61294074
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCOC(=O)CCn1c(SCC(=O)O)nc2cc(C)ccc21
InChIInChI=1S/C14H16N2O4S/c1-9-3-4-11-10(7-9)15-14(21-8-12(17)18)16(11)6-5-13(19)20-2/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyOYCYEFWEGXHFQG-UHFFFAOYSA-N
XLogP2.08
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763079
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 64599412
2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 43661232
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61463776
2-(5-methyl-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66352164
2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 104763095
3-(2-chloro-5-methylbenzimidazol-1-yl)propanoic acid
CID 84799353
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[5-methyl-1-(1-methylcyclopentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 64689211
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115501975

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid (CID 61294074) is 2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid is COC(=O)CCn1c(SCC(=O)O)nc2cc(C)ccc21.
What is the InChIKey of 2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is OYCYEFWEGXHFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9-3-4-11-10(7-9)15-14(21-8-12(17)18)16(11)6-5-13(19)20-2/h3-4,7H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 308.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 61294074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).