[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C29H22N2O4S — CID 23766266

IUPAC[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)c1
InChIInChI=1S/C29H22N2O4S/c1-34-21-12-7-11-20(17-21)30-28(32)27(19-9-3-2-4-10-19)35-29(33)23-18-25(26-15-8-16-36-26)31-24-14-6-5-13-22(23)24/h2-18,27H,1H3,(H,30,32)
InChIKeyINYMGGRYBKNUBH-UHFFFAOYSA-N
MW494.57 g/mol
LogP6.51
Rot. Bonds7

About [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 23766266) has the molecular formula C29H22N2O4S and a molecular weight of 494.57 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID23766266
Molecular FormulaC29H22N2O4S
Molecular Weight494.57 g/mol
Exact Mass494.13
IUPAC Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)c1
InChIInChI=1S/C29H22N2O4S/c1-34-21-12-7-11-20(17-21)30-28(32)27(19-9-3-2-4-10-19)35-29(33)23-18-25(26-15-8-16-36-26)31-24-14-6-5-13-22(23)24/h2-18,27H,1H3,(H,30,32)
InChIKeyINYMGGRYBKNUBH-UHFFFAOYSA-N
XLogP6.51
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-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

[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 126187868
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2407466
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 126179191
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730
(1-methoxy-1-oxopropan-2-yl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 42915242
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 4565709
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7486114
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2402847
methyl 6-methoxy-2-thiophen-2-ylquinoline-4-carboxylate
CID 164676976
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 23766266) is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate is COc1cccc(NC(=O)C(OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is INYMGGRYBKNUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4S/c1-34-21-12-7-11-20(17-21)30-28(32)27(19-9-3-2-4-10-19)35-29(33)23-18-25(26-15-8-16-36-26)31-24-14-6-5-13-22(23)24/h2-18,27H,1H3,(H,30,32).
What are the key properties of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 23766266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).