diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C31H29N3O7S — CID 4920204

IUPACdiethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)C(C(=O)OCC)C(c3cccs3)C2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H29N3O7S/c1-3-40-30(36)25-21(23-14-9-15-42-23)17-22-26(28(25)35)24(18-10-8-13-20(16-18)34(38)39)27(31(37)41-4-2)29(32)33(22)19-11-6-5-7-12-19/h5-16,21,24-25H,3-4,17,32H2,1-2H3
InChIKeyJZHBJZKDLVMSEK-UHFFFAOYSA-N
MW587.65 g/mol
LogP5.18
Rot. Bonds8

About diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 4920204) has the molecular formula C31H29N3O7S and a molecular weight of 587.65 g/mol. Its IUPAC name is diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
PubChem CID4920204
Molecular FormulaC31H29N3O7S
Molecular Weight587.65 g/mol
Exact Mass587.17
IUPAC Namediethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)C(C(=O)OCC)C(c3cccs3)C2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H29N3O7S/c1-3-40-30(36)25-21(23-14-9-15-42-23)17-22-26(28(25)35)24(18-10-8-13-20(16-18)34(38)39)27(31(37)41-4-2)29(32)33(22)19-11-6-5-7-12-19/h5-16,21,24-25H,3-4,17,32H2,1-2H3
InChIKeyJZHBJZKDLVMSEK-UHFFFAOYSA-N
XLogP5.18
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

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
diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068005
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
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-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 4920214
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
diethyl (4S,6S,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068131
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
diethyl (4R,6R,7S)-2-amino-4-(3-chlorophenyl)-1-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98399481
diethyl (4S,6R,7S)-2-amino-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068176
diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 6558713

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The IUPAC name of diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 4920204) is diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)C(C(=O)OCC)C(c3cccs3)C2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The InChIKey is JZHBJZKDLVMSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O7S/c1-3-40-30(36)25-21(23-14-9-15-42-23)17-22-26(28(25)35)24(18-10-8-13-20(16-18)34(38)39)27(31(37)41-4-2)29(32)33(22)19-11-6-5-7-12-19/h5-16,21,24-25H,3-4,17,32H2,1-2H3.
What are the key properties of diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 587.65 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 4920204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).