(2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one

C27H33Cl2NO2S — CID 90347799

IUPAC(2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
SMILESC=CC[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CSC(C)(C)C)C1=O
InChIInChI=1S/C27H33Cl2NO2S/c1-6-9-23-26(31)30(22(7-2)17-33-27(3,4)5)24(18-12-14-20(28)15-13-18)25(32-23)19-10-8-11-21(29)16-19/h6,8,10-16,22-25H,1,7,9,17H2,2-5H3/t22-,23-,24+,25+/m0/s1
InChIKeyAWXDJIGYVVSCBK-CXSMSNRLSA-N
MW506.54 g/mol
LogP7.89
Rot. Bonds8

About (2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one

(2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one (PubChem CID 90347799) has the molecular formula C27H33Cl2NO2S and a molecular weight of 506.54 g/mol. Its IUPAC name is (2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
PubChem CID90347799
Molecular FormulaC27H33Cl2NO2S
Molecular Weight506.54 g/mol
Exact Mass505.16
IUPAC Name(2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
SMILESC=CC[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CSC(C)(C)C)C1=O
InChIInChI=1S/C27H33Cl2NO2S/c1-6-9-23-26(31)30(22(7-2)17-33-27(3,4)5)24(18-12-14-20(28)15-13-18)25(32-23)19-10-8-11-21(29)16-19/h6,8,10-16,22-25H,1,7,9,17H2,2-5H3/t22-,23-,24+,25+/m0/s1
InChIKeyAWXDJIGYVVSCBK-CXSMSNRLSA-N
XLogP7.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 90341735
4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 123440696
(2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 90341583
(2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one
CID 89490786
(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal
CID 89490994
(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one
CID 118632043
N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide
CID 161338764
(6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one
CID 90347712
(2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanenitrile
CID 90358057
(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
(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide
CID 90357944
N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide
CID 118632032

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one?
The IUPAC name of (2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one (CID 90347799) is (2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one.
What is the SMILES notation for (2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one?
The canonical SMILES for (2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one is C=CC[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CSC(C)(C)C)C1=O.
What is the InChIKey of (2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one?
The InChIKey is AWXDJIGYVVSCBK-CXSMSNRLSA-N. The full InChI is InChI=1S/C27H33Cl2NO2S/c1-6-9-23-26(31)30(22(7-2)17-33-27(3,4)5)24(18-12-14-20(28)15-13-18)25(32-23)19-10-8-11-21(29)16-19/h6,8,10-16,22-25H,1,7,9,17H2,2-5H3/t22-,23-,24+,25+/m0/s1.
What are the key properties of (2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one?
(2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one has a molecular weight of 506.54 g/mol, XLogP of 7.89, 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-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 90347799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).