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

C20H16N4O3S — CID 4553122

IUPAC2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C20H16N4O3S/c21-11-14-18(17-5-2-10-28-17)19-15(3-1-4-16(19)25)23(20(14)22)12-6-8-13(9-7-12)24(26)27/h2,5-10,18H,1,3-4,22H2
InChIKeyXTJLTBRFFQTRSL-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.96
Rot. Bonds3

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

2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4553122) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4553122
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C20H16N4O3S/c21-11-14-18(17-5-2-10-28-17)19-15(3-1-4-16(19)25)23(20(14)22)12-6-8-13(9-7-12)24(26)27/h2,5-10,18H,1,3-4,22H2
InChIKeyXTJLTBRFFQTRSL-UHFFFAOYSA-N
XLogP3.96
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Amino-7,7-dimethyl-5-oxo-1-phenyl-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4014968
2-Amino-1-(2-cyanophenyl)-5-oxo-4-thien-3-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3241512
2-Amino-4-(2,5-dimethyl-3-thienyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4101063
2-Amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3325228
2-Amino-4-(5-ethyl-2-thienyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4615642
2-Amino-1-(4-methylphenyl)-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4665078
2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2967244
2-Amino-5-oxo-1-phenyl-4-thien-2-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3237571
2-Amino-5-oxo-1-phenyl-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3237676
2-Amino-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3244933
2-Amino-1-(2,6-difluorophenyl)-5-oxo-4-(thiophen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 4257212
2-Amino-4-(5-ethyl-2-thienyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2910337

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4553122) is 2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)C1c1cccs1.
What is the InChIKey of 2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XTJLTBRFFQTRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c21-11-14-18(17-5-2-10-28-17)19-15(3-1-4-16(19)25)23(20(14)22)12-6-8-13(9-7-12)24(26)27/h2,5-10,18H,1,3-4,22H2.
What are the key properties of 2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 392.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4553122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).