2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C23H17Cl3N2OS — CID 3762603

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1=C(SCc2ccc(Cl)cc2)NC2=C(C(=O)CCC2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C23H17Cl3N2OS/c24-14-9-7-13(8-10-14)12-30-23-16(11-27)20(15-3-1-4-17(25)22(15)26)21-18(28-23)5-2-6-19(21)29/h1,3-4,7-10,20,28H,2,5-6,12H2
InChIKeyYPQUVIHTCAVRIW-UHFFFAOYSA-N
MW475.83 g/mol
LogP7.01
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 3762603) has the molecular formula C23H17Cl3N2OS and a molecular weight of 475.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID3762603
Molecular FormulaC23H17Cl3N2OS
Molecular Weight475.83 g/mol
Exact Mass474.01
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1=C(SCc2ccc(Cl)cc2)NC2=C(C(=O)CCC2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C23H17Cl3N2OS/c24-14-9-7-13(8-10-14)12-30-23-16(11-27)20(15-3-1-4-17(25)22(15)26)21-18(28-23)5-2-6-19(21)29/h1,3-4,7-10,20,28H,2,5-6,12H2
InChIKeyYPQUVIHTCAVRIW-UHFFFAOYSA-N
XLogP7.01
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.83
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 3762603) is 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is N#CC1=C(SCc2ccc(Cl)cc2)NC2=C(C(=O)CCC2)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is YPQUVIHTCAVRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N2OS/c24-14-9-7-13(8-10-14)12-30-23-16(11-27)20(15-3-1-4-17(25)22(15)26)21-18(28-23)5-2-6-19(21)29/h1,3-4,7-10,20,28H,2,5-6,12H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 475.83 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 3762603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).