(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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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).