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

C24H25N3O5S — CID 51614580

IUPACethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1
InChIInChI=1S/C24H25N3O5S/c1-4-32-23(29)21-20(18-6-5-11-33-18)19-16(12-24(2,3)13-17(19)28)26(22(21)25)14-7-9-15(10-8-14)27(30)31/h5-11,20H,4,12-13,25H2,1-3H3/t20-/m1/s1
InChIKeyDLHWEMZNPWNTIU-HXUWFJFHSA-N
MW467.55 g/mol
LogP4.64
Rot. Bonds5

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

ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 51614580) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate
PubChem CID51614580
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Nameethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1
InChIInChI=1S/C24H25N3O5S/c1-4-32-23(29)21-20(18-6-5-11-33-18)19-16(12-24(2,3)13-17(19)28)26(22(21)25)14-7-9-15(10-8-14)27(30)31/h5-11,20H,4,12-13,25H2,1-3H3/t20-/m1/s1
InChIKeyDLHWEMZNPWNTIU-HXUWFJFHSA-N
XLogP4.64
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.64
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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Launch Full Analysis

Related Compounds

ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041660
ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3740006
ethyl (4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 92640940
(4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829818
ethyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 10322052
ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041992
ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 172871569
ethyl 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 172871608
ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041604
ethyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041980
diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 4920204
10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 6621033

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate (CID 51614580) is ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate is CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1.
What is the InChIKey of ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate?
The InChIKey is DLHWEMZNPWNTIU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-4-32-23(29)21-20(18-6-5-11-33-18)19-16(12-24(2,3)13-17(19)28)26(22(21)25)14-7-9-15(10-8-14)27(30)31/h5-11,20H,4,12-13,25H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate?
ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 51614580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).