3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile

C20H19N3OS — CID 7250693

IUPAC3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(S[C@H]2CCCCC2=O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C20H19N3OS/c1-2-13-11-19(25-18-10-6-5-9-17(18)24)23-16-8-4-3-7-15(16)22-20(23)14(13)12-21/h3-4,7-8,11,18H,2,5-6,9-10H2,1H3/t18-/m0/s1
InChIKeyAUZOEEAGFIPEES-SFHVURJKSA-N
MW349.46 g/mol
LogP4.53
Rot. Bonds3

About 3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile

3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 7250693) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID7250693
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(S[C@H]2CCCCC2=O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C20H19N3OS/c1-2-13-11-19(25-18-10-6-5-9-17(18)24)23-16-8-4-3-7-15(16)22-20(23)14(13)12-21/h3-4,7-8,11,18H,2,5-6,9-10H2,1H3/t18-/m0/s1
InChIKeyAUZOEEAGFIPEES-SFHVURJKSA-N
XLogP4.53
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 7250693) is 3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1cc(S[C@H]2CCCCC2=O)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is AUZOEEAGFIPEES-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-2-13-11-19(25-18-10-6-5-9-17(18)24)23-16-8-4-3-7-15(16)22-20(23)14(13)12-21/h3-4,7-8,11,18H,2,5-6,9-10H2,1H3/t18-/m0/s1.
What are the key properties of 3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile?
3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 349.46 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(1S)-2-oxocyclohexyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 7250693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).