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

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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).