ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate

C24H23NO6S2 — CID 5213306

IUPACethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C24H23NO6S2/c1-3-30-24(29)17-14-20(16-8-5-4-6-9-16)33-23(17)25-22(28)15(2)31-21(27)12-11-18(26)19-10-7-13-32-19/h4-10,13-15H,3,11-12H2,1-2H3,(H,25,28)
InChIKeyNWICSGQUPLWCEP-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.19
Rot. Bonds10

About ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 5213306) has the molecular formula C24H23NO6S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID5213306
Molecular FormulaC24H23NO6S2
Molecular Weight485.58 g/mol
Exact Mass485.10
IUPAC Nameethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C24H23NO6S2/c1-3-30-24(29)17-14-20(16-8-5-4-6-9-16)33-23(17)25-22(28)15(2)31-21(27)12-11-18(26)19-10-7-13-32-19/h4-10,13-15H,3,11-12H2,1-2H3,(H,25,28)
InChIKeyNWICSGQUPLWCEP-UHFFFAOYSA-N
XLogP5.19
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107
ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 55369073
[(2R)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2122693
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 3980465
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
CID 2446084
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
CID 55375119
[(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate (CID 5213306) is ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)CCC(=O)c1cccs1.
What is the InChIKey of ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is NWICSGQUPLWCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S2/c1-3-30-24(29)17-14-20(16-8-5-4-6-9-16)33-23(17)25-22(28)15(2)31-21(27)12-11-18(26)19-10-7-13-32-19/h4-10,13-15H,3,11-12H2,1-2H3,(H,25,28).
What are the key properties of ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 5213306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).