[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate

C29H22N2O6S — CID 2468808

IUPAC[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIInChI=1S/C29H22N2O6S/c1-2-35-29(34)26-21(18-9-4-3-5-10-18)17-38-27(26)31-25(32)16-37-28(33)20-15-23(24-13-8-14-36-24)30-22-12-7-6-11-19(20)22/h3-15,17H,2,16H2,1H3,(H,31,32)
InChIKeyJJEIEDGQDIZMSC-UHFFFAOYSA-N
MW526.57 g/mol
LogP6.20
Rot. Bonds8

About [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate

[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (PubChem CID 2468808) has the molecular formula C29H22N2O6S and a molecular weight of 526.57 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
PubChem CID2468808
Molecular FormulaC29H22N2O6S
Molecular Weight526.57 g/mol
Exact Mass526.12
IUPAC Name[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIInChI=1S/C29H22N2O6S/c1-2-35-29(34)26-21(18-9-4-3-5-10-18)17-38-27(26)31-25(32)16-37-28(33)20-15-23(24-13-8-14-36-24)30-22-12-7-6-11-19(20)22/h3-15,17H,2,16H2,1H3,(H,31,32)
InChIKeyJJEIEDGQDIZMSC-UHFFFAOYSA-N
XLogP6.20
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-anilino-2-oxoethyl) 2-(furan-2-yl)quinoline-4-carboxylate
CID 2353514
[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477607
ethyl 4-(furan-2-yl)-2-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 135519700
ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3476447
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264
[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605169
ethyl 4-(4-fluorophenyl)-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3705182
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 8761833
[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 27560909
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
[2-(2-chloroanilino)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2337988
ethyl 2-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]benzoate
CID 1222332

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (CID 2468808) is [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The InChIKey is JJEIEDGQDIZMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O6S/c1-2-35-29(34)26-21(18-9-4-3-5-10-18)17-38-27(26)31-25(32)16-37-28(33)20-15-23(24-13-8-14-36-24)30-22-12-7-6-11-19(20)22/h3-15,17H,2,16H2,1H3,(H,31,32).
What are the key properties of [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate has a molecular weight of 526.57 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 2468808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).