1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C21H15N3O3S — CID 7160898

IUPAC1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(SCC(=O)c2ccc(O)c(O)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H15N3O3S/c1-12-8-20(28-11-19(27)13-6-7-17(25)18(26)9-13)24-16-5-3-2-4-15(16)23-21(24)14(12)10-22/h2-9,25-26H,11H2,1H3
InChIKeyKFCRQBQWTFKLKT-UHFFFAOYSA-N
MW389.44 g/mol
LogP4.05
Rot. Bonds4

About 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 7160898) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID7160898
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(SCC(=O)c2ccc(O)c(O)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H15N3O3S/c1-12-8-20(28-11-19(27)13-6-7-17(25)18(26)9-13)24-16-5-3-2-4-15(16)23-21(24)14(12)10-22/h2-9,25-26H,11H2,1H3
InChIKeyKFCRQBQWTFKLKT-UHFFFAOYSA-N
XLogP4.05
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 7160898) is 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(SCC(=O)c2ccc(O)c(O)c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is KFCRQBQWTFKLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c1-12-8-20(28-11-19(27)13-6-7-17(25)18(26)9-13)24-16-5-3-2-4-15(16)23-21(24)14(12)10-22/h2-9,25-26H,11H2,1H3.
What are the key properties of 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 389.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 7160898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).