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

C22H20N4O3S — CID 4252655

IUPAC2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c(C)s1
InChIInChI=1S/C22H20N4O3S/c1-12-9-16(13(2)30-12)20-17(11-23)22(24)25(18-7-4-8-19(27)21(18)20)14-5-3-6-15(10-14)26(28)29/h3,5-6,9-10,20H,4,7-8,24H2,1-2H3
InChIKeyAGFKIJXKWDQITK-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.58
Rot. Bonds3

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

2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4252655) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4252655
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c(C)s1
InChIInChI=1S/C22H20N4O3S/c1-12-9-16(13(2)30-12)20-17(11-23)22(24)25(18-7-4-8-19(27)21(18)20)14-5-3-6-15(10-14)26(28)29/h3,5-6,9-10,20H,4,7-8,24H2,1-2H3
InChIKeyAGFKIJXKWDQITK-UHFFFAOYSA-N
XLogP4.58
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4252655) is 2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c(C)s1.
What is the InChIKey of 2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is AGFKIJXKWDQITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-12-9-16(13(2)30-12)20-17(11-23)22(24)25(18-7-4-8-19(27)21(18)20)14-5-3-6-15(10-14)26(28)29/h3,5-6,9-10,20H,4,7-8,24H2,1-2H3.
What are the key properties of 2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 420.49 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4252655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).