(3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one

C24H20ClNOS — CID 102406767

IUPAC(3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one
SMILESO=C1[C@H](S)[C@@H](c2ccc(Cl)cc2)C=C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C24H20ClNOS/c25-20-13-11-18(12-14-20)21-15-22(19-9-5-2-6-10-19)26(24(27)23(21)28)16-17-7-3-1-4-8-17/h1-15,21,23,28H,16H2/t21-,23-/m1/s1
InChIKeyHHDNYUUUJYIXKY-FYYLOGMGSA-N
MW405.95 g/mol
LogP5.81
Rot. Bonds4

About (3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one

(3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one (PubChem CID 102406767) has the molecular formula C24H20ClNOS and a molecular weight of 405.95 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one
PubChem CID102406767
Molecular FormulaC24H20ClNOS
Molecular Weight405.95 g/mol
Exact Mass405.10
IUPAC Name(3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one
SMILESO=C1[C@H](S)[C@@H](c2ccc(Cl)cc2)C=C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C24H20ClNOS/c25-20-13-11-18(12-14-20)21-15-22(19-9-5-2-6-10-19)26(24(27)23(21)28)16-17-7-3-1-4-8-17/h1-15,21,23,28H,16H2/t21-,23-/m1/s1
InChIKeyHHDNYUUUJYIXKY-FYYLOGMGSA-N
XLogP5.81
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1-benzyl-4,6-diphenyl-3-sulfanyl-3,4-dihydropyridin-2-one
CID 102406763
(3R,4R)-3-amino-1-benzyl-4,6-diphenyl-3,4-dihydropyridin-2-one
CID 135011947
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione
CID 98150978
(3S,4R)-1-benzyl-4-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidine-2,5-dione
CID 135004670
(3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile
CID 122385631
(3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 40899215
(5R)-5-benzyl-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150111
(7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide
CID 23631435
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
(1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
CID 6541486
(1R,3aS,6aS)-5-benzyl-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27778667

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one?
The IUPAC name of (3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one (CID 102406767) is (3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one.
What is the SMILES notation for (3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one?
The canonical SMILES for (3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one is O=C1[C@H](S)[C@@H](c2ccc(Cl)cc2)C=C(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one?
The InChIKey is HHDNYUUUJYIXKY-FYYLOGMGSA-N. The full InChI is InChI=1S/C24H20ClNOS/c25-20-13-11-18(12-14-20)21-15-22(19-9-5-2-6-10-19)26(24(27)23(21)28)16-17-7-3-1-4-8-17/h1-15,21,23,28H,16H2/t21-,23-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one?
(3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one has a molecular weight of 405.95 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one is sourced from PubChem (CID 102406767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).