ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate

C27H28N2O7S2 — CID 4020125

IUPACethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H28N2O7S2/c1-3-35-27(32)22-17-23(19-9-5-4-6-10-19)37-25(22)28-24(30)18(2)36-26(31)20-11-13-21(14-12-20)38(33,34)29-15-7-8-16-29/h4-6,9-14,17-18H,3,7-8,15-16H2,1-2H3,(H,28,30)
InChIKeyFKPSWUXOLABTCP-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.56
Rot. Bonds9

About ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate

ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate (PubChem CID 4020125) has the molecular formula C27H28N2O7S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate
PubChem CID4020125
Molecular FormulaC27H28N2O7S2
Molecular Weight556.66 g/mol
Exact Mass556.13
IUPAC Nameethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H28N2O7S2/c1-3-35-27(32)22-17-23(19-9-5-4-6-10-19)37-25(22)28-24(30)18(2)36-26(31)20-11-13-21(14-12-20)38(33,34)29-15-7-8-16-29/h4-6,9-14,17-18H,3,7-8,15-16H2,1-2H3,(H,28,30)
InChIKeyFKPSWUXOLABTCP-UHFFFAOYSA-N
XLogP4.56
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-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

ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
CID 2446084
ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate
CID 171651858
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
CID 55375119
ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate
CID 4530548
[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
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 41176249
[(2R)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2122693

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate (CID 4020125) is ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate?
The InChIKey is FKPSWUXOLABTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S2/c1-3-35-27(32)22-17-23(19-9-5-4-6-10-19)37-25(22)28-24(30)18(2)36-26(31)20-11-13-21(14-12-20)38(33,34)29-15-7-8-16-29/h4-6,9-14,17-18H,3,7-8,15-16H2,1-2H3,(H,28,30).
What are the key properties of ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate?
ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate has a molecular weight of 556.66 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 4020125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).