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

C31H28F2N2O5S — CID 4920214

IUPACdiethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)C(C(=O)OCC)C(c3cccs3)C2)C1c1cccc(F)c1
InChIInChI=1S/C31H28F2N2O5S/c1-3-39-30(37)25-21(23-12-7-13-41-23)16-22-26(28(25)36)24(17-8-5-9-18(32)14-17)27(31(38)40-4-2)29(34)35(22)20-11-6-10-19(33)15-20/h5-15,21,24-25H,3-4,16,34H2,1-2H3
InChIKeyQKLGDXHVABNIOK-UHFFFAOYSA-N
MW578.64 g/mol
LogP5.55
Rot. Bonds7

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

diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 4920214) has the molecular formula C31H28F2N2O5S and a molecular weight of 578.64 g/mol. Its IUPAC name is diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
PubChem CID4920214
Molecular FormulaC31H28F2N2O5S
Molecular Weight578.64 g/mol
Exact Mass578.17
IUPAC Namediethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)C(C(=O)OCC)C(c3cccs3)C2)C1c1cccc(F)c1
InChIInChI=1S/C31H28F2N2O5S/c1-3-39-30(37)25-21(23-12-7-13-41-23)16-22-26(28(25)36)24(17-8-5-9-18(32)14-17)27(31(38)40-4-2)29(34)35(22)20-11-6-10-19(33)15-20/h5-15,21,24-25H,3-4,16,34H2,1-2H3
InChIKeyQKLGDXHVABNIOK-UHFFFAOYSA-N
XLogP5.55
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate 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

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
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
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 (4R,6R,7S)-2-amino-4-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 100887851
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 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 4920204
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 (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
diethyl (4S,6S,7R)-2-amino-4-(4-chlorophenyl)-1-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068035
diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 100886547
diethyl (4S,6S,7R)-2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068320

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The IUPAC name of diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 4920214) is diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)C(C(=O)OCC)C(c3cccs3)C2)C1c1cccc(F)c1.
What is the InChIKey of diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The InChIKey is QKLGDXHVABNIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O5S/c1-3-39-30(37)25-21(23-12-7-13-41-23)16-22-26(28(25)36)24(17-8-5-9-18(32)14-17)27(31(38)40-4-2)29(34)35(22)20-11-6-10-19(33)15-20/h5-15,21,24-25H,3-4,16,34H2,1-2H3.
What are the key properties of diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 578.64 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 4920214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).