[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate

C26H21NO7S — CID 3906298

IUPAC[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H21NO7S/c1-3-32-26(31)23-22(16-9-5-4-6-10-16)15(2)35-24(23)27-21(29)14-33-25(30)20-13-18(28)17-11-7-8-12-19(17)34-20/h4-13H,3,14H2,1-2H3,(H,27,29)
InChIKeyKDHKAWSOZFLESC-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.80
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 3906298) has the molecular formula C26H21NO7S and a molecular weight of 491.52 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID3906298
Molecular FormulaC26H21NO7S
Molecular Weight491.52 g/mol
Exact Mass491.10
IUPAC Name[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H21NO7S/c1-3-32-26(31)23-22(16-9-5-4-6-10-16)15(2)35-24(23)27-21(29)14-33-25(30)20-13-18(28)17-11-7-8-12-19(17)34-20/h4-13H,3,14H2,1-2H3,(H,27,29)
InChIKeyKDHKAWSOZFLESC-UHFFFAOYSA-N
XLogP4.80
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19241228
ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
[2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394612
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590864
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080390
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2379895
ethyl 2-[(4-oxochromene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2339438
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19241021
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2435637
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 3906298) is [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)sc(C)c1-c1ccccc1.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is KDHKAWSOZFLESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7S/c1-3-32-26(31)23-22(16-9-5-4-6-10-16)15(2)35-24(23)27-21(29)14-33-25(30)20-13-18(28)17-11-7-8-12-19(17)34-20/h4-13H,3,14H2,1-2H3,(H,27,29).
What are the key properties of [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 491.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 3906298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).