[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

C23H21N3O5S2 — CID 2390317

IUPAC[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCc1sc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(C#N)c1C
InChIInChI=1S/C23H21N3O5S2/c1-15-16(2)32-22(20(15)12-24)26-21(27)14-31-23(28)18-9-6-10-19(11-18)33(29,30)25-13-17-7-4-3-5-8-17/h3-11,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyXQXDAFKEVGLYLK-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.51
Rot. Bonds8

About [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 2390317) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID2390317
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Name[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCc1sc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(C#N)c1C
InChIInChI=1S/C23H21N3O5S2/c1-15-16(2)32-22(20(15)12-24)26-21(27)14-31-23(28)18-9-6-10-19(11-18)33(29,30)25-13-17-7-4-3-5-8-17/h3-11,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyXQXDAFKEVGLYLK-UHFFFAOYSA-N
XLogP3.51
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 55313269
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 29141441
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2382502
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2096209
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate
CID 4991492
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 5199121
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520931
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25038980
2-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 7287148
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2388022

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (CID 2390317) is [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is Cc1sc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(C#N)c1C.
What is the InChIKey of [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is XQXDAFKEVGLYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-15-16(2)32-22(20(15)12-24)26-21(27)14-31-23(28)18-9-6-10-19(11-18)33(29,30)25-13-17-7-4-3-5-8-17/h3-11,25H,13-14H2,1-2H3,(H,26,27).
What are the key properties of [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 483.57 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 2390317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).