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

C27H32Cl3NO2S — CID 90341735

IUPAC(2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one
SMILESC=CC[C@H]1O[C@H](c2cc(Cl)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CSC(C)(C)C)C1=O
InChIInChI=1S/C27H32Cl3NO2S/c1-6-8-23-26(32)31(22(7-2)16-34-27(3,4)5)24(17-9-11-19(28)12-10-17)25(33-23)18-13-20(29)15-21(30)14-18/h6,9-15,22-25H,1,7-8,16H2,2-5H3/t22?,23-,24-,25-/m1/s1
InChIKeyVFLZSUYZPYAMPN-KGIFVUIBSA-N
MW540.98 g/mol
LogP8.54
Rot. Bonds8

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

(2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one (PubChem CID 90341735) has the molecular formula C27H32Cl3NO2S and a molecular weight of 540.98 g/mol. Its IUPAC name is (2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one.

Molecular Properties

Compound Name(2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one
PubChem CID90341735
Molecular FormulaC27H32Cl3NO2S
Molecular Weight540.98 g/mol
Exact Mass539.12
IUPAC Name(2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one
SMILESC=CC[C@H]1O[C@H](c2cc(Cl)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CSC(C)(C)C)C1=O
InChIInChI=1S/C27H32Cl3NO2S/c1-6-8-23-26(32)31(22(7-2)16-34-27(3,4)5)24(17-9-11-19(28)12-10-17)25(33-23)18-13-20(29)15-21(30)14-18/h6,9-15,22-25H,1,7-8,16H2,2-5H3/t22?,23-,24-,25-/m1/s1
InChIKeyVFLZSUYZPYAMPN-KGIFVUIBSA-N
XLogP8.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.98
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-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

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-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 90347799
(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
(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,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
(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-[(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
(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-prop-2-enylmorpholin-3-one
CID 118622892
(2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanenitrile
CID 90358057
(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide
CID 90357944

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one?
The IUPAC name of (2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one (CID 90341735) is (2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one.
What is the SMILES notation for (2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one?
The canonical SMILES for (2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one is C=CC[C@H]1O[C@H](c2cc(Cl)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CSC(C)(C)C)C1=O.
What is the InChIKey of (2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one?
The InChIKey is VFLZSUYZPYAMPN-KGIFVUIBSA-N. The full InChI is InChI=1S/C27H32Cl3NO2S/c1-6-8-23-26(32)31(22(7-2)16-34-27(3,4)5)24(17-9-11-19(28)12-10-17)25(33-23)18-13-20(29)15-21(30)14-18/h6,9-15,22-25H,1,7-8,16H2,2-5H3/t22?,23-,24-,25-/m1/s1.
What are the key properties of (2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one?
(2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one has a molecular weight of 540.98 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 90341735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).