(2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one

C29H35Cl2NO2S — CID 163550204

About (2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one

(2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one (PubChem CID 163550204) has the molecular formula C29H35Cl2NO2S and a molecular weight of 532.58 g/mol. Its IUPAC name is (2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one.

Molecular Properties

• Compound Name: (2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
• PubChem CID: 163550204
• Molecular Formula: C29H35Cl2NO2S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 531.18
• IUPAC Name: (2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
• SMILES: C=CC[C@@H]1O[C@H](c2ccc(C)c(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CSC(C)(C)C)C2CC2)C1=O
• InChI: InChI=1S/C29H35Cl2NO2S/c1-6-7-25-28(33)32(24(19-10-11-19)17-35-29(3,4)5)26(20-12-14-22(30)15-13-20)27(34-25)21-9-8-18(2)23(31)16-21/h6,8-9,12-16,19,24-27H,1,7,10-11,17H2,2-5H3/t24-,25+,26-,27-/m1/s1
• InChIKey: FIKSAHDIDDAHPH-HVWQDESWSA-N
• XLogP: 8.20
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one?

The IUPAC name of (2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one (CID 163550204) is (2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one.

What is the SMILES notation for (2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one?

The canonical SMILES for (2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one is C=CC[C@@H]1O[C@H](c2ccc(C)c(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CSC(C)(C)C)C2CC2)C1=O.

What is the InChIKey of (2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one?

The InChIKey is FIKSAHDIDDAHPH-HVWQDESWSA-N. The full InChI is InChI=1S/C29H35Cl2NO2S/c1-6-7-25-28(33)32(24(19-10-11-19)17-35-29(3,4)5)26(20-12-14-22(30)15-13-20)27(34-25)21-9-8-18(2)23(31)16-21/h6,8-9,12-16,19,24-27H,1,7,10-11,17H2,2-5H3/t24-,25+,26-,27-/m1/s1.

What are the key properties of (2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one?

(2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one has a molecular weight of 532.58 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-6-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 163550204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).