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

C24H24N4O5S — CID 42578865

IUPAC(4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)[C@@H](c3ccc([N+](=O)[O-])s3)C3=C2CC(C)(C)CC3=O)c(OC)c1
InChIInChI=1S/C24H24N4O5S/c1-24(2)10-16-22(17(29)11-24)21(19-7-8-20(34-19)28(30)31)14(12-25)23(26)27(16)15-6-5-13(32-3)9-18(15)33-4/h5-9,21H,10-11,26H2,1-4H3/t21-/m0/s1
InChIKeyYPGUXTXAGZSWJO-NRFANRHFSA-N
MW480.55 g/mol
LogP4.61
Rot. Bonds5

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

(4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 42578865) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is (4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID42578865
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name(4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)[C@@H](c3ccc([N+](=O)[O-])s3)C3=C2CC(C)(C)CC3=O)c(OC)c1
InChIInChI=1S/C24H24N4O5S/c1-24(2)10-16-22(17(29)11-24)21(19-7-8-20(34-19)28(30)31)14(12-25)23(26)27(16)15-6-5-13(32-3)9-18(15)33-4/h5-9,21H,10-11,26H2,1-4H3/t21-/m0/s1
InChIKeyYPGUXTXAGZSWJO-NRFANRHFSA-N
XLogP4.61
TPSA131.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5301254
(4R)-2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578855
(4S)-2-amino-1-(2,4-difluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578864
2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5104211
(4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 25300809
(4R)-2-amino-1-(2-chloro-5-nitrophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578836
(4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578840
2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3430293
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5036060
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254185
2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5301255
2-amino-1-(2-methyl-5-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304482

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 42578865) is (4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(N2C(N)=C(C#N)[C@@H](c3ccc([N+](=O)[O-])s3)C3=C2CC(C)(C)CC3=O)c(OC)c1.
What is the InChIKey of (4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is YPGUXTXAGZSWJO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-24(2)10-16-22(17(29)11-24)21(19-7-8-20(34-19)28(30)31)14(12-25)23(26)27(16)15-6-5-13(32-3)9-18(15)33-4/h5-9,21H,10-11,26H2,1-4H3/t21-/m0/s1.
What are the key properties of (4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 480.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 42578865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).