4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile

C27H24N2O3S — CID 984012

IUPAC4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)c3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H24N2O3S/c1-27(2)13-21-25(22(30)14-27)24(18-9-11-19(32-3)12-10-18)20(15-28)26(29-21)33-16-23(31)17-7-5-4-6-8-17/h4-12H,13-14,16H2,1-3H3
InChIKeyWAXFLXPTFSUPPO-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.76
Rot. Bonds6

About 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile

4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 984012) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile
PubChem CID984012
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC Name4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)c3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H24N2O3S/c1-27(2)13-21-25(22(30)14-27)24(18-9-11-19(32-3)12-10-18)20(15-28)26(29-21)33-16-23(31)17-7-5-4-6-8-17/h4-12H,13-14,16H2,1-3H3
InChIKeyWAXFLXPTFSUPPO-UHFFFAOYSA-N
XLogP5.76
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[3-Cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2-quinolinyl]sulfanyl}acetamide
CID 1049199
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 2241256
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 2241257
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 4126901
2-[[3-Cyano-4-(5-methyl-2-furanyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]acetic acid methyl ester
CID 657871
Ethyl {[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate
CID 1378506
2-{[(3,5-Dimethylisoxazol-4-yl)methyl]thio}-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1281369
2-(Ethylthio)-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 9549095
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)-N-phenylpyridine-3-carboxamide
CID 1927130
4-(4-Methoxyphenyl)-7,7-dimethyl-2-phenyl-6,8-dihydroquinolin-5-one
CID 14494718
US10548313, Formula Ia-xxvi
CID 117739876
2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 983960

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile (CID 984012) is 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile is COc1ccc(-c2c(C#N)c(SCC(=O)c3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is WAXFLXPTFSUPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S/c1-27(2)13-21-25(22(30)14-27)24(18-9-11-19(32-3)12-10-18)20(15-28)26(29-21)33-16-23(31)17-7-5-4-6-8-17/h4-12H,13-14,16H2,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile?
4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 456.57 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 984012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).