4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C20H22N2O2S — CID 661713

IUPAC4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(SC)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C20H22N2O2S/c1-20(2)9-15-18(16(23)10-20)17(14(11-21)19(22-15)25-4)12-5-7-13(24-3)8-6-12/h5-8,17,22H,9-10H2,1-4H3
InChIKeyNIHFUXAUBHQZRT-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.12
Rot. Bonds3

About 4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 661713) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID661713
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(SC)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C20H22N2O2S/c1-20(2)9-15-18(16(23)10-20)17(14(11-21)19(22-15)25-4)12-5-7-13(24-3)8-6-12/h5-8,17,22H,9-10H2,1-4H3
InChIKeyNIHFUXAUBHQZRT-UHFFFAOYSA-N
XLogP4.12
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 661713) is 4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(C2C(C#N)=C(SC)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is NIHFUXAUBHQZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-20(2)9-15-18(16(23)10-20)17(14(11-21)19(22-15)25-4)12-5-7-13(24-3)8-6-12/h5-8,17,22H,9-10H2,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 354.48 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 661713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).