(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid

C22H22N2O3S — CID 25124530

IUPAC(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid
SMILESCCC[C@@H](C(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C22H22N2O3S/c1-3-7-18(21(25)26)24-17-10-5-4-9-16(17)23(22(24)27)12-15-13-28-19-11-6-8-14(2)20(15)19/h4-6,8-11,13,18H,3,7,12H2,1-2H3,(H,25,26)/t18-/m0/s1
InChIKeyCGAAANUIYSYZRF-SFHVURJKSA-N
MW394.50 g/mol
LogP4.80
Rot. Bonds6

About (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid

(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid (PubChem CID 25124530) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid
PubChem CID25124530
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid
SMILESCCC[C@@H](C(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C22H22N2O3S/c1-3-7-18(21(25)26)24-17-10-5-4-9-16(17)23(22(24)27)12-15-13-28-19-11-6-8-14(2)20(15)19/h4-6,8-11,13,18H,3,7,12H2,1-2H3,(H,25,26)/t18-/m0/s1
InChIKeyCGAAANUIYSYZRF-SFHVURJKSA-N
XLogP4.80
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid?
The IUPAC name of (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid (CID 25124530) is (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid.
What is the SMILES notation for (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid?
The canonical SMILES for (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid is CCC[C@@H](C(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21.
What is the InChIKey of (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid?
The InChIKey is CGAAANUIYSYZRF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-3-7-18(21(25)26)24-17-10-5-4-9-16(17)23(22(24)27)12-15-13-28-19-11-6-8-14(2)20(15)19/h4-6,8-11,13,18H,3,7,12H2,1-2H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid?
(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid has a molecular weight of 394.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid is sourced from PubChem (CID 25124530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).