(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one

C22H31N3O2S — CID 40687443

About (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one (PubChem CID 40687443) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one
• PubChem CID: 40687443
• Molecular Formula: C22H31N3O2S
• Molecular Weight: 401.58 g/mol
• Exact Mass: 401.21
• IUPAC Name: (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one
• SMILES: CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc(C)c(C)n2C2CCCCC2)c1C
• InChI: InChI=1S/C22H31N3O2S/c1-12-19(16(5)26)14(3)23-20(12)21(27)17(6)28-22-24-13(2)15(4)25(22)18-10-8-7-9-11-18/h17-18,23H,7-11H2,1-6H3/t17-/m0/s1
• InChIKey: DNDNNPUHBGIELH-KRWDZBQOSA-N
• XLogP: 5.52
• TPSA: 67.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one?

The IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one (CID 40687443) is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one.

What is the SMILES notation for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one?

The canonical SMILES for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc(C)c(C)n2C2CCCCC2)c1C.

What is the InChIKey of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one?

The InChIKey is DNDNNPUHBGIELH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-12-19(16(5)26)14(3)23-20(12)21(27)17(6)28-22-24-13(2)15(4)25(22)18-10-8-7-9-11-18/h17-18,23H,7-11H2,1-6H3/t17-/m0/s1.

What are the key properties of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one?

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one has a molecular weight of 401.58 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 40687443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).