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

C25H23N3OS — CID 7225004

IUPAC1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCc1ccc(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C25H23N3OS/c1-3-4-7-18-10-12-19(13-11-18)23(29)16-30-24-14-17(2)20(15-26)25-27-21-8-5-6-9-22(21)28(24)25/h5-6,8-14H,3-4,7,16H2,1-2H3
InChIKeyMHDISKTVIDYFGO-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.99
Rot. Bonds7

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

1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 7225004) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID7225004
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCc1ccc(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C25H23N3OS/c1-3-4-7-18-10-12-19(13-11-18)23(29)16-30-24-14-17(2)20(15-26)25-27-21-8-5-6-9-22(21)28(24)25/h5-6,8-14H,3-4,7,16H2,1-2H3
InChIKeyMHDISKTVIDYFGO-UHFFFAOYSA-N
XLogP5.99
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 7225004) is 1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCc1ccc(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1.
What is the InChIKey of 1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MHDISKTVIDYFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-3-4-7-18-10-12-19(13-11-18)23(29)16-30-24-14-17(2)20(15-26)25-27-21-8-5-6-9-22(21)28(24)25/h5-6,8-14H,3-4,7,16H2,1-2H3.
What are the key properties of 1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 413.55 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 7225004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).