2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

C22H20N4O3S — CID 3325228

IUPAC2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1cccc([N+](=O)[O-])c1)C(N)=C(C#N)C2c1cccs1
InChIInChI=1S/C22H20N4O3S/c1-22(2)10-16-20(17(27)11-22)19(18-7-4-8-30-18)15(12-23)21(24)25(16)13-5-3-6-14(9-13)26(28)29/h3-9,19H,10-11,24H2,1-2H3
InChIKeyJBMSBBQITQOLNQ-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.60
Rot. Bonds3

About 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3325228) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3325228
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1cccc([N+](=O)[O-])c1)C(N)=C(C#N)C2c1cccs1
InChIInChI=1S/C22H20N4O3S/c1-22(2)10-16-20(17(27)11-22)19(18-7-4-8-30-18)15(12-23)21(24)25(16)13-5-3-6-14(9-13)26(28)29/h3-9,19H,10-11,24H2,1-2H3
InChIKeyJBMSBBQITQOLNQ-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
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-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3325228) is 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1cccc([N+](=O)[O-])c1)C(N)=C(C#N)C2c1cccs1.
What is the InChIKey of 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is JBMSBBQITQOLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-22(2)10-16-20(17(27)11-22)19(18-7-4-8-30-18)15(12-23)21(24)25(16)13-5-3-6-14(9-13)26(28)29/h3-9,19H,10-11,24H2,1-2H3.
What are the key properties of 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 420.49 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3325228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).