2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid

C14H16N2O2S — CID 115552054

IUPAC2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCc1cccc2nc(SCC(=O)O)n(CC3CC3)c12
InChIInChI=1S/C14H16N2O2S/c1-9-3-2-4-11-13(9)16(7-10-5-6-10)14(15-11)19-8-12(17)18/h2-4,10H,5-8H2,1H3,(H,17,18)
InChIKeyPOILJLBHKSLNRC-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.93
Rot. Bonds5

About 2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid

2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 115552054) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid
PubChem CID115552054
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCc1cccc2nc(SCC(=O)O)n(CC3CC3)c12
InChIInChI=1S/C14H16N2O2S/c1-9-3-2-4-11-13(9)16(7-10-5-6-10)14(15-11)19-8-12(17)18/h2-4,10H,5-8H2,1H3,(H,17,18)
InChIKeyPOILJLBHKSLNRC-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552115
2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106405870
2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763092
2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid
CID 62531701
2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552138
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617
2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552100
2-[3-(cyclopentylmethyl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79279614
2-(chloromethyl)-1-(cyclobutylmethyl)-7-methylbenzimidazole
CID 115552971
2-(chloromethyl)-1-(cyclopentylmethyl)-7-methylbenzimidazole
CID 115552982
2-[3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 107297120

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid (CID 115552054) is 2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid is Cc1cccc2nc(SCC(=O)O)n(CC3CC3)c12.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is POILJLBHKSLNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-3-2-4-11-13(9)16(7-10-5-6-10)14(15-11)19-8-12(17)18/h2-4,10H,5-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 276.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115552054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).