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

C22H20N4O3S2 — CID 4171977

IUPAC2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCSc1sc(C)cc1C1C(C#N)=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C1C(=O)CCC2
InChIInChI=1S/C22H20N4O3S2/c1-12-9-15(22(30-2)31-12)19-16(11-23)21(24)25(17-7-4-8-18(27)20(17)19)13-5-3-6-14(10-13)26(28)29/h3,5-6,9-10,19H,4,7-8,24H2,1-2H3
InChIKeyCTDXBFYIFIHKHE-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.99
Rot. Bonds4

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

2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4171977) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4171977
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCSc1sc(C)cc1C1C(C#N)=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C1C(=O)CCC2
InChIInChI=1S/C22H20N4O3S2/c1-12-9-15(22(30-2)31-12)19-16(11-23)21(24)25(17-7-4-8-18(27)20(17)19)13-5-3-6-14(10-13)26(28)29/h3,5-6,9-10,19H,4,7-8,24H2,1-2H3
InChIKeyCTDXBFYIFIHKHE-UHFFFAOYSA-N
XLogP4.99
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-1-(4-nitrophenyl)-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4553122
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-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-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4171977) is 2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CSc1sc(C)cc1C1C(C#N)=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C1C(=O)CCC2.
What is the InChIKey of 2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CTDXBFYIFIHKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-12-9-15(22(30-2)31-12)19-16(11-23)21(24)25(17-7-4-8-18(27)20(17)19)13-5-3-6-14(10-13)26(28)29/h3,5-6,9-10,19H,4,7-8,24H2,1-2H3.
What are the key properties of 2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 452.56 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4171977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).