ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate

C29H26N2O6S — CID 5299161

IUPACethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
SMILESCCOC(=O)C1C(=O)C2=C(CC1c1cccs1)N(c1ccc(C)cc1)C(=O)CC2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H26N2O6S/c1-3-37-29(34)27-22(24-8-5-13-38-24)15-23-26(28(27)33)21(18-6-4-7-20(14-18)31(35)36)16-25(32)30(23)19-11-9-17(2)10-12-19/h4-14,21-22,27H,3,15-16H2,1-2H3
InChIKeyLFXDCPDSPDXMSQ-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.68
Rot. Bonds6

About ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate

ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate (PubChem CID 5299161) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
PubChem CID5299161
Molecular FormulaC29H26N2O6S
Molecular Weight530.60 g/mol
Exact Mass530.15
IUPAC Nameethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
SMILESCCOC(=O)C1C(=O)C2=C(CC1c1cccs1)N(c1ccc(C)cc1)C(=O)CC2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H26N2O6S/c1-3-37-29(34)27-22(24-8-5-13-38-24)15-23-26(28(27)33)21(18-6-4-7-20(14-18)31(35)36)16-25(32)30(23)19-11-9-17(2)10-12-19/h4-14,21-22,27H,3,15-16H2,1-2H3
InChIKeyLFXDCPDSPDXMSQ-UHFFFAOYSA-N
XLogP5.68
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 51506673
ethyl (4S,6R,7R)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 51506670
diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 4920204
ethyl (4R,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 26314608
ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 26314162
diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068291
diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 4920212
ethyl (4R,6S,7S)-4-(1,3-benzodioxol-5-yl)-2,5-dioxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 99988236
(4R)-7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1267005
7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 4540355
diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 100887590
ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate (CID 5299161) is ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate is CCOC(=O)C1C(=O)C2=C(CC1c1cccs1)N(c1ccc(C)cc1)C(=O)CC2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?
The InChIKey is LFXDCPDSPDXMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6S/c1-3-37-29(34)27-22(24-8-5-13-38-24)15-23-26(28(27)33)21(18-6-4-7-20(14-18)31(35)36)16-25(32)30(23)19-11-9-17(2)10-12-19/h4-14,21-22,27H,3,15-16H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?
ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate is sourced from PubChem (CID 5299161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).