ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate

C25H26N2O7S2 — CID 4027631

IUPACethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C25H26N2O7S2/c1-5-33-25(30)20-15-21(17-10-7-6-8-11-17)35-23(20)26-22(28)16(2)34-24(29)18-12-9-13-19(14-18)36(31,32)27(3)4/h6-16H,5H2,1-4H3,(H,26,28)
InChIKeyRPSVSJCKROIDKL-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.03
Rot. Bonds9

About ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 4027631) has the molecular formula C25H26N2O7S2 and a molecular weight of 530.62 g/mol. Its IUPAC name is ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID4027631
Molecular FormulaC25H26N2O7S2
Molecular Weight530.62 g/mol
Exact Mass530.12
IUPAC Nameethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C25H26N2O7S2/c1-5-33-25(30)20-15-21(17-10-7-6-8-11-17)35-23(20)26-22(28)16(2)34-24(29)18-12-9-13-19(14-18)36(31,32)27(3)4/h6-16H,5H2,1-4H3,(H,26,28)
InChIKeyRPSVSJCKROIDKL-UHFFFAOYSA-N
XLogP4.03
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate (CID 4027631) is ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is RPSVSJCKROIDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S2/c1-5-33-25(30)20-15-21(17-10-7-6-8-11-17)35-23(20)26-22(28)16(2)34-24(29)18-12-9-13-19(14-18)36(31,32)27(3)4/h6-16H,5H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4027631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).