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

C16H15N3O5S2 — CID 2410928

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1
InChIInChI=1S/C16H15N3O5S2/c1-19(2)26(22,23)13-5-3-4-11(8-13)16(21)24-10-14(20)18-15-12(9-17)6-7-25-15/h3-8H,10H2,1-2H3,(H,18,20)
InChIKeyHDLYAJNTICOURW-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.67
Rot. Bonds6

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

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 2410928) has the molecular formula C16H15N3O5S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID2410928
Molecular FormulaC16H15N3O5S2
Molecular Weight393.45 g/mol
Exact Mass393.05
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1
InChIInChI=1S/C16H15N3O5S2/c1-19(2)26(22,23)13-5-3-4-11(8-13)16(21)24-10-14(20)18-15-12(9-17)6-7-25-15/h3-8H,10H2,1-2H3,(H,18,20)
InChIKeyHDLYAJNTICOURW-UHFFFAOYSA-N
XLogP1.67
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

Ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2108163
Ethyl 5-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 2354964
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 2453110
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2527188
Ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate
CID 4027631
Ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 4536217
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 4848022
methyl 4-[(E)-3-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 6218006
Ethyl 2-[[2-[3-(thiophen-2-ylsulfonylamino)propanoyloxy]acetyl]amino]benzoate
CID 16286603
Ethyl 4,5-dimethyl-2-{[3-(4-morpholinylsulfonyl)benzoyl]amino}-3-thiophenecarboxylate
CID 1217126
Ethyl 3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 2349173
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2365329

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 2410928) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is HDLYAJNTICOURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S2/c1-19(2)26(22,23)13-5-3-4-11(8-13)16(21)24-10-14(20)18-15-12(9-17)6-7-25-15/h3-8H,10H2,1-2H3,(H,18,20).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 393.45 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2410928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).