(3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one

C23H20N2O4S — CID 6510018

IUPAC(3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccncc1)CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H20N2O4S/c1-16-3-6-20(7-4-16)30(27,28)25-15-18(13-17-9-11-24-12-10-17)23(26)21-14-19(29-2)5-8-22(21)25/h3-14H,15H2,1-2H3/b18-13+
InChIKeyVHXIEXSZULKECZ-QGOAFFKASA-N
MW420.49 g/mol
LogP3.87
Rot. Bonds4

About (3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one

(3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one (PubChem CID 6510018) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is (3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one.

Molecular Properties

Compound Name(3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one
PubChem CID6510018
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name(3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccncc1)CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H20N2O4S/c1-16-3-6-20(7-4-16)30(27,28)25-15-18(13-17-9-11-24-12-10-17)23(26)21-14-19(29-2)5-8-22(21)25/h3-14H,15H2,1-2H3/b18-13+
InChIKeyVHXIEXSZULKECZ-QGOAFFKASA-N
XLogP3.87
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
CID 1207324
1-(benzenesulfonyl)-5-methoxy-2H-indol-3-one
CID 595498
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid
CID 87200671
7-methoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline
CID 175202252
7-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 10568487
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935
7-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 44723602
(3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
CID 5294067
5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 53395132
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 11652068
7-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 110635683
3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 78158196

Frequently Asked Questions

What is the IUPAC name of (3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one?
The IUPAC name of (3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one (CID 6510018) is (3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one.
What is the SMILES notation for (3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one?
The canonical SMILES for (3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one is COc1ccc2c(c1)C(=O)/C(=C/c1ccncc1)CN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one?
The InChIKey is VHXIEXSZULKECZ-QGOAFFKASA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-16-3-6-20(7-4-16)30(27,28)25-15-18(13-17-9-11-24-12-10-17)23(26)21-14-19(29-2)5-8-22(21)25/h3-14H,15H2,1-2H3/b18-13+.
What are the key properties of (3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one?
(3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one has a molecular weight of 420.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methoxy-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-2H-quinolin-4-one is sourced from PubChem (CID 6510018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).