ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate

C36H32N2O8S2 — CID 4530548

IUPACethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C36H32N2O8S2/c1-3-44-36(41)31-22-32(26-13-8-5-9-14-26)47-34(31)37-33(39)24(2)46-35(40)27-15-10-16-30(21-27)48(42,43)38-28-17-19-29(20-18-28)45-23-25-11-6-4-7-12-25/h4-22,24,38H,3,23H2,1-2H3,(H,37,39)
InChIKeyYVMKPNCHPACSGL-UHFFFAOYSA-N
MW684.79 g/mol
LogP7.16
Rot. Bonds13

About ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate

ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate (PubChem CID 4530548) has the molecular formula C36H32N2O8S2 and a molecular weight of 684.79 g/mol. Its IUPAC name is ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate
PubChem CID4530548
Molecular FormulaC36H32N2O8S2
Molecular Weight684.79 g/mol
Exact Mass684.16
IUPAC Nameethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C36H32N2O8S2/c1-3-44-36(41)31-22-32(26-13-8-5-9-14-26)47-34(31)37-33(39)24(2)46-35(40)27-15-10-16-30(21-27)48(42,43)38-28-17-19-29(20-18-28)45-23-25-11-6-4-7-12-25/h4-22,24,38H,3,23H2,1-2H3,(H,37,39)
InChIKeyYVMKPNCHPACSGL-UHFFFAOYSA-N
XLogP7.16
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
CID 2446084
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 43014117
ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate
CID 4020125
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107
[(2R)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2122693
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 4043808
ethyl 2-(naphthalen-2-ylsulfonylamino)-5-phenylthiophene-3-carboxylate
CID 19203351
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
CID 7860029
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 41176249
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate (CID 4530548) is ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate?
The InChIKey is YVMKPNCHPACSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O8S2/c1-3-44-36(41)31-22-32(26-13-8-5-9-14-26)47-34(31)37-33(39)24(2)46-35(40)27-15-10-16-30(21-27)48(42,43)38-28-17-19-29(20-18-28)45-23-25-11-6-4-7-12-25/h4-22,24,38H,3,23H2,1-2H3,(H,37,39).
What are the key properties of ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate?
ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate has a molecular weight of 684.79 g/mol, XLogP of 7.16, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 4530548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).