2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid

C23H23N3O4S — CID 69316948

IUPAC2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
SMILESCOC(=O)c1cccc(CSc2nc3cc(C#N)ccc3n2C(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C23H23N3O4S/c1-23(2,3)19(20(27)28)26-18-9-8-14(12-24)11-17(18)25-22(26)31-13-15-6-5-7-16(10-15)21(29)30-4/h5-11,19H,13H2,1-4H3,(H,27,28)
InChIKeyCZWVNWIOQBJZKP-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.66
Rot. Bonds6

About 2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid

2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 69316948) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
PubChem CID69316948
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
SMILESCOC(=O)c1cccc(CSc2nc3cc(C#N)ccc3n2C(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C23H23N3O4S/c1-23(2,3)19(20(27)28)26-18-9-8-14(12-24)11-17(18)25-22(26)31-13-15-6-5-7-16(10-15)21(29)30-4/h5-11,19H,13H2,1-4H3,(H,27,28)
InChIKeyCZWVNWIOQBJZKP-UHFFFAOYSA-N
XLogP4.66
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097856
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate
CID 46101776
methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 40679915
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7813079
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate
CID 51140562
methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 20886829
methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 46096375

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid (CID 69316948) is 2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid is COC(=O)c1cccc(CSc2nc3cc(C#N)ccc3n2C(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of 2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is CZWVNWIOQBJZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-23(2,3)19(20(27)28)26-18-9-8-14(12-24)11-17(18)25-22(26)31-13-15-6-5-7-16(10-15)21(29)30-4/h5-11,19H,13H2,1-4H3,(H,27,28).
What are the key properties of 2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid?
2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 437.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69316948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).