diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C29H28N2O7S — CID 3544060

IUPACdiethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)c(C(=O)OCC)c1C
InChIInChI=1S/C29H28N2O7S/c1-6-37-28(33)24-16(3)25(29(34)38-7-2)39-27(24)31-26(32)20-15-22(30-21-11-9-8-10-18(20)21)19-13-12-17(35-4)14-23(19)36-5/h8-15H,6-7H2,1-5H3,(H,31,32)
InChIKeyFKHTXJMZPYTMDK-UHFFFAOYSA-N
MW548.62 g/mol
LogP5.89
Rot. Bonds9

About diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3544060) has the molecular formula C29H28N2O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3544060
Molecular FormulaC29H28N2O7S
Molecular Weight548.62 g/mol
Exact Mass548.16
IUPAC Namediethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)c(C(=O)OCC)c1C
InChIInChI=1S/C29H28N2O7S/c1-6-37-28(33)24-16(3)25(29(34)38-7-2)39-27(24)31-26(32)20-15-22(30-21-11-9-8-10-18(20)21)19-13-12-17(35-4)14-23(19)36-5/h8-15H,6-7H2,1-5H3,(H,31,32)
InChIKeyFKHTXJMZPYTMDK-UHFFFAOYSA-N
XLogP5.89
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4611689
ethyl 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3283675
ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 4648426
ethyl 5-carbamoyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 5212109
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5176489
propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4578167
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4150303
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 2862494
dipropan-2-yl 5-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4608754
N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4150006
N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1221090

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3544060) is diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FKHTXJMZPYTMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S/c1-6-37-28(33)24-16(3)25(29(34)38-7-2)39-27(24)31-26(32)20-15-22(30-21-11-9-8-10-18(20)21)19-13-12-17(35-4)14-23(19)36-5/h8-15H,6-7H2,1-5H3,(H,31,32).
What are the key properties of diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 548.62 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3544060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).