2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H18ClN3OS — CID 4592998

IUPAC2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccsc1C1C(C#N)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CCC2
InChIInChI=1S/C21H18ClN3OS/c1-12-9-10-27-20(12)18-15(11-23)21(24)25(14-7-5-13(22)6-8-14)16-3-2-4-17(26)19(16)18/h5-10,18H,2-4,24H2,1H3
InChIKeyFLLXEGGKWQBMST-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.01
Rot. Bonds2

About 2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4592998) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4592998
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccsc1C1C(C#N)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CCC2
InChIInChI=1S/C21H18ClN3OS/c1-12-9-10-27-20(12)18-15(11-23)21(24)25(14-7-5-13(22)6-8-14)16-3-2-4-17(26)19(16)18/h5-10,18H,2-4,24H2,1H3
InChIKeyFLLXEGGKWQBMST-UHFFFAOYSA-N
XLogP5.01
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4592998) is 2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccsc1C1C(C#N)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CCC2.
What is the InChIKey of 2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FLLXEGGKWQBMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-12-9-10-27-20(12)18-15(11-23)21(24)25(14-7-5-13(22)6-8-14)16-3-2-4-17(26)19(16)18/h5-10,18H,2-4,24H2,1H3.
What are the key properties of 2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 395.92 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4592998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).