2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one

C23H21NO4S2 — CID 175074316

IUPAC2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one
SMILESCOc1ccc(C2C(S)C(=O)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21NO4S2/c1-15-7-13-18(14-8-15)30(26,27)24-20-6-4-3-5-19(20)22(25)23(29)21(24)16-9-11-17(28-2)12-10-16/h3-14,21,23,29H,1-2H3
InChIKeyHCTWMLGMUWRZMH-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.43
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one

2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one (PubChem CID 175074316) has the molecular formula C23H21NO4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one
PubChem CID175074316
Molecular FormulaC23H21NO4S2
Molecular Weight439.56 g/mol
Exact Mass439.09
IUPAC Name2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one
SMILESCOc1ccc(C2C(S)C(=O)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21NO4S2/c1-15-7-13-18(14-8-15)30(26,27)24-20-6-4-3-5-19(20)22(25)23(29)21(24)16-9-11-17(28-2)12-10-16/h3-14,21,23,29H,1-2H3
InChIKeyHCTWMLGMUWRZMH-UHFFFAOYSA-N
XLogP4.43
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-5-(4-methoxyphenyl)sulfonyl-6-phenyl-6H-phenanthridine
CID 69354601
(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole
CID 164667656
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4H-quinoline
CID 135020537
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658
7-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 44723602
(2S,3S)-1-(benzenesulfonyl)-6-methoxy-2-(4-methoxyphenyl)-3-methyl-2,3-dihydroindol-5-ol
CID 10670062
4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline
CID 175912548
(2S,5S)-2-(4-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407870
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
(6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine
CID 20782184

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one (CID 175074316) is 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one is COc1ccc(C2C(S)C(=O)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one?
The InChIKey is HCTWMLGMUWRZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S2/c1-15-7-13-18(14-8-15)30(26,27)24-20-6-4-3-5-19(20)22(25)23(29)21(24)16-9-11-17(28-2)12-10-16/h3-14,21,23,29H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one?
2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one has a molecular weight of 439.56 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 175074316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).