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

C22H20N4O3S — CID 40829815

IUPAC(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc([N+](=O)[O-])cc1)C(N)=C(C#N)[C@@H]2c1ccsc1
InChIInChI=1S/C22H20N4O3S/c1-22(2)9-17-20(18(27)10-22)19(13-7-8-30-12-13)16(11-23)21(24)25(17)14-3-5-15(6-4-14)26(28)29/h3-8,12,19H,9-10,24H2,1-2H3/t19-/m0/s1
InChIKeyYPKLYJGGYCZUSI-IBGZPJMESA-N
MW420.49 g/mol
LogP4.60
Rot. Bonds3

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

(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 40829815) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is (4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID40829815
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc([N+](=O)[O-])cc1)C(N)=C(C#N)[C@@H]2c1ccsc1
InChIInChI=1S/C22H20N4O3S/c1-22(2)9-17-20(18(27)10-22)19(13-7-8-30-12-13)16(11-23)21(24)25(17)14-3-5-15(6-4-14)26(28)29/h3-8,12,19H,9-10,24H2,1-2H3/t19-/m0/s1
InChIKeyYPKLYJGGYCZUSI-IBGZPJMESA-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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Related Compounds

(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
(4S)-2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248026
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
(4R)-2-amino-1-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248082
4-[(4S)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide
CID 29055389
4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide
CID 29055390
(4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829818
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502
(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 6553247
(4S)-2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254145

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 40829815) is (4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc([N+](=O)[O-])cc1)C(N)=C(C#N)[C@@H]2c1ccsc1.
What is the InChIKey of (4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is YPKLYJGGYCZUSI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-22(2)9-17-20(18(27)10-22)19(13-7-8-30-12-13)16(11-23)21(24)25(17)14-3-5-15(6-4-14)26(28)29/h3-8,12,19H,9-10,24H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-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 (4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 40829815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).