2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid

C23H19N3O3S — CID 129299181

IUPAC2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)nc(SC(C)(C)C(=O)O)n2-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C23H19N3O3S/c1-23(2,21(27)28)30-22-25-18-12-15(29-3)9-11-20(18)26(22)19-10-8-14(13-24)16-6-4-5-7-17(16)19/h4-12H,1-3H3,(H,27,28)
InChIKeyOPLVSUDBKMFBDU-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.01
Rot. Bonds5

About 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid

2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 129299181) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid
PubChem CID129299181
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)nc(SC(C)(C)C(=O)O)n2-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C23H19N3O3S/c1-23(2,21(27)28)30-22-25-18-12-15(29-3)9-11-20(18)26(22)19-10-8-14(13-24)16-6-4-5-7-17(16)19/h4-12H,1-3H3,(H,27,28)
InChIKeyOPLVSUDBKMFBDU-UHFFFAOYSA-N
XLogP5.01
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid with MolForge

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Related Compounds

2-[(5-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(naphthalen-1-yl)acetamide
CID 1399536
4-[5-Methoxy-1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid
CID 9887611
6-[2-Benzylsulfanyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid
CID 10115514
Methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10138097
6-[[2-Benzylmercapto-1-(4-methylphenyl)-1H-benzimidazol-6-yl]oxy]Hexanoic Acid Methyl Ester
CID 10162512
6-[3-(3-Cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid
CID 10180753
6-[(2-Benzylmercapto-1-phenyl-1H-benzimidazol-6-yl]oxy]Hexanoic Acid
CID 10204023
6-[[1-(4-Methylphenyl)-2-propylmercapto-1H-benzimidazol-6-yl]oxy]Hexanoic Acid Methyl Ester
CID 10296077
Methyl 6-[3-(4-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10296954
Methyl 6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10297155
4-[1-[(1,4-Dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid
CID 11546331
4-[5-Ethoxy-1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid
CID 17822249

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid (CID 129299181) is 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid is COc1ccc2c(c1)nc(SC(C)(C)C(=O)O)n2-c1ccc(C#N)c2ccccc12.
What is the InChIKey of 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is OPLVSUDBKMFBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-23(2,21(27)28)30-22-25-18-12-15(29-3)9-11-20(18)26(22)19-10-8-14(13-24)16-6-4-5-7-17(16)19/h4-12H,1-3H3,(H,27,28).
What are the key properties of 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid?
2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 417.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 129299181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).