(3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one

C33H35Cl2NOS — CID 58573156

About (3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 58573156) has the molecular formula C33H35Cl2NOS and a molecular weight of 564.62 g/mol. Its IUPAC name is (3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 58573156
• Molecular Formula: C33H35Cl2NOS
• Molecular Weight: 564.62 g/mol
• Exact Mass: 563.18
• IUPAC Name: (3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CSCc2ccccc2)C2CC2)C1=O
• InChI: InChI=1S/C33H35Cl2NOS/c1-3-18-33(2)20-29(26-10-7-11-28(35)19-26)31(25-14-16-27(34)17-15-25)36(32(33)37)30(24-12-13-24)22-38-21-23-8-5-4-6-9-23/h3-11,14-17,19,24,29-31H,1,12-13,18,20-22H2,2H3/t29-,30-,31-,33+/m1/s1
• InChIKey: JDGVGVJNCYQPMW-BEMMEUOBSA-N
• XLogP: 9.35
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one (CID 58573156) is (3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for (3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for (3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CSCc2ccccc2)C2CC2)C1=O.

What is the InChIKey of (3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one?

The InChIKey is JDGVGVJNCYQPMW-BEMMEUOBSA-N. The full InChI is InChI=1S/C33H35Cl2NOS/c1-3-18-33(2)20-29(26-10-7-11-28(35)19-26)31(25-14-16-27(34)17-15-25)36(32(33)37)30(24-12-13-24)22-38-21-23-8-5-4-6-9-23/h3-11,14-17,19,24,29-31H,1,12-13,18,20-22H2,2H3/t29-,30-,31-,33+/m1/s1.

What are the key properties of (3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one?

(3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 564.62 g/mol, XLogP of 9.35, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 58573156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).