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

C23H22N4O3S — CID 4615642

IUPAC2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)s1
InChIInChI=1S/C23H22N4O3S/c1-3-15-9-10-20(31-15)21-16(12-24)23(25)26(17-5-4-6-19(28)22(17)21)18-11-14(27(29)30)8-7-13(18)2/h7-11,21H,3-6,25H2,1-2H3
InChIKeyXTAVXPMEORKVDD-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.83
Rot. Bonds4

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

2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4615642) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4615642
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)s1
InChIInChI=1S/C23H22N4O3S/c1-3-15-9-10-20(31-15)21-16(12-24)23(25)26(17-5-4-6-19(28)22(17)21)18-11-14(27(29)30)8-7-13(18)2/h7-11,21H,3-6,25H2,1-2H3
InChIKeyXTAVXPMEORKVDD-UHFFFAOYSA-N
XLogP4.83
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.83
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-1-(2-cyanophenyl)-5-oxo-4-thien-3-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3241512
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-1-(4-nitrophenyl)-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4553122
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-4-(5-ethyl-2-thienyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2910337
2-Amino-4-(5-bromo-2-thienyl)-1-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4013868
2-Amino-4-[5-methyl-2-(methylsulfanyl)-3-thienyl]-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4171977
2-Amino-4-(2,5-dimethyl-3-thienyl)-5-oxo-1-(2-(trifluoromethyl)phenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4217319

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4615642) is 2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCc1ccc(C2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)s1.
What is the InChIKey of 2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XTAVXPMEORKVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-3-15-9-10-20(31-15)21-16(12-24)23(25)26(17-5-4-6-19(28)22(17)21)18-11-14(27(29)30)8-7-13(18)2/h7-11,21H,3-6,25H2,1-2H3.
What are the key properties of 2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 434.52 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4615642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).