6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one

C22H22ClNO2S — CID 67398693

About 6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one

6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one (PubChem CID 67398693) has the molecular formula C22H22ClNO2S and a molecular weight of 399.94 g/mol. Its IUPAC name is 6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
• PubChem CID: 67398693
• Molecular Formula: C22H22ClNO2S
• Molecular Weight: 399.94 g/mol
• Exact Mass: 399.11
• IUPAC Name: 6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
• SMILES: CSc1ccc(C(=C[C@H]2CCC(=O)C2)c2ccc(C3CC3)c(=O)[nH]2)cc1Cl
• InChI: InChI=1S/C22H22ClNO2S/c1-27-21-9-5-15(12-19(21)23)18(11-13-2-6-16(25)10-13)20-8-7-17(14-3-4-14)22(26)24-20/h5,7-9,11-14H,2-4,6,10H2,1H3,(H,24,26)/t13-/m0/s1
• InChIKey: ZRQTVJXLOVLZER-ZDUSSCGKSA-N
• XLogP: 5.43
• TPSA: 49.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.94
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?

The IUPAC name of 6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one (CID 67398693) is 6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one.

What is the SMILES notation for 6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?

The canonical SMILES for 6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one is CSc1ccc(C(=C[C@H]2CCC(=O)C2)c2ccc(C3CC3)c(=O)[nH]2)cc1Cl.

What is the InChIKey of 6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?

The InChIKey is ZRQTVJXLOVLZER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClNO2S/c1-27-21-9-5-15(12-19(21)23)18(11-13-2-6-16(25)10-13)20-8-7-17(14-3-4-14)22(26)24-20/h5,7-9,11-14H,2-4,6,10H2,1H3,(H,24,26)/t13-/m0/s1.

What are the key properties of 6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?

6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one has a molecular weight of 399.94 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one is sourced from PubChem (CID 67398693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).