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

C29H34Cl2FNO2S — CID 130409515

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

(2S,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one (PubChem CID 130409515) has the molecular formula C29H34Cl2FNO2S and a molecular weight of 550.57 g/mol. Its IUPAC name is (2S,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one.

Molecular Properties

• Compound Name: (2S,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one
• PubChem CID: 130409515
• Molecular Formula: C29H34Cl2FNO2S
• Molecular Weight: 550.57 g/mol
• Exact Mass: 549.17
• IUPAC Name: (2S,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one
• SMILES: C=CC[C@]1(C)O[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)N([C@H](CSC(C)(C)C)C2CC2)C1=O
• InChI: InChI=1S/C29H34Cl2FNO2S/c1-6-14-29(5)27(34)33(24(18-10-11-18)17-36-28(2,3)4)25(19-12-13-22(31)23(32)16-19)26(35-29)20-8-7-9-21(30)15-20/h6-9,12-13,15-16,18,24-26H,1,10-11,14,17H2,2-5H3/t24-,25?,26-,29+/m1/s1
• InChIKey: VTWKPYGYMFSCRG-NCDLRUNDSA-N
• XLogP: 8.42
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	8.42
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,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one?

The IUPAC name of (2S,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one (CID 130409515) is (2S,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one.

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

The canonical SMILES for (2S,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one is C=CC[C@]1(C)O[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)N([C@H](CSC(C)(C)C)C2CC2)C1=O.

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

The InChIKey is VTWKPYGYMFSCRG-NCDLRUNDSA-N. The full InChI is InChI=1S/C29H34Cl2FNO2S/c1-6-14-29(5)27(34)33(24(18-10-11-18)17-36-28(2,3)4)25(19-12-13-22(31)23(32)16-19)26(35-29)20-8-7-9-21(30)15-20/h6-9,12-13,15-16,18,24-26H,1,10-11,14,17H2,2-5H3/t24-,25?,26-,29+/m1/s1.

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

(2S,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one has a molecular weight of 550.57 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 130409515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).