[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate

C26H21NO7S — CID 4043808

IUPAC[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C26H21NO7S/c1-3-32-25(30)18-13-22(16-9-5-4-6-10-16)35-24(18)27-23(29)15(2)33-26(31)21-14-19(28)17-11-7-8-12-20(17)34-21/h4-15H,3H2,1-2H3,(H,27,29)
InChIKeyWZAQSTBSESWRAM-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.88
Rot. Bonds7

About [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate

[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate (PubChem CID 4043808) has the molecular formula C26H21NO7S and a molecular weight of 491.52 g/mol. Its IUPAC name is [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
PubChem CID4043808
Molecular FormulaC26H21NO7S
Molecular Weight491.52 g/mol
Exact Mass491.10
IUPAC Name[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C26H21NO7S/c1-3-32-25(30)18-13-22(16-9-5-4-6-10-16)35-24(18)27-23(29)15(2)33-26(31)21-14-19(28)17-11-7-8-12-20(17)34-21/h4-15H,3H2,1-2H3,(H,27,29)
InChIKeyWZAQSTBSESWRAM-UHFFFAOYSA-N
XLogP4.88
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 ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2437911
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 41176249
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5161161
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2092443
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
CID 55375119
[(2R)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2122693
ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
CID 2446084
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 3980465
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate?
The IUPAC name of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate (CID 4043808) is [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cc(=O)c2ccccc2o1.
What is the InChIKey of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate?
The InChIKey is WZAQSTBSESWRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7S/c1-3-32-25(30)18-13-22(16-9-5-4-6-10-16)35-24(18)27-23(29)15(2)33-26(31)21-14-19(28)17-11-7-8-12-20(17)34-21/h4-15H,3H2,1-2H3,(H,27,29).
What are the key properties of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate?
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate has a molecular weight of 491.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 4043808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).