[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C16H17N3O6S2 — CID 2527188

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1
InChIInChI=1S/C16H17N3O6S2/c1-19(2)27(23,24)11-5-3-4-10(8-11)16(22)25-9-13(20)18-15-12(14(17)21)6-7-26-15/h3-8H,9H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyKIPYOUUOMXHPQC-UHFFFAOYSA-N
MW411.46 g/mol
LogP0.89
Rot. Bonds7

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 2527188) has the molecular formula C16H17N3O6S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID2527188
Molecular FormulaC16H17N3O6S2
Molecular Weight411.46 g/mol
Exact Mass411.06
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1
InChIInChI=1S/C16H17N3O6S2/c1-19(2)27(23,24)11-5-3-4-10(8-11)16(22)25-9-13(20)18-15-12(14(17)21)6-7-26-15/h3-8H,9H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyKIPYOUUOMXHPQC-UHFFFAOYSA-N
XLogP0.89
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 2527188) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is KIPYOUUOMXHPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S2/c1-19(2)27(23,24)11-5-3-4-10(8-11)16(22)25-9-13(20)18-15-12(14(17)21)6-7-26-15/h3-8H,9H2,1-2H3,(H2,17,21)(H,18,20).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 411.46 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2527188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).