[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C17H19N3O6S2 — CID 4847809

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19N3O6S2/c1-9-10(2)27-16(19-11(3)21)15(9)17(23)26-8-14(22)20-12-4-6-13(7-5-12)28(18,24)25/h4-7H,8H2,1-3H3,(H,19,21)(H,20,22)(H2,18,24,25)
InChIKeyLKKVKMDJFJIKGL-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.77
Rot. Bonds6

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4847809) has the molecular formula C17H19N3O6S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID4847809
Molecular FormulaC17H19N3O6S2
Molecular Weight425.49 g/mol
Exact Mass425.07
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19N3O6S2/c1-9-10(2)27-16(19-11(3)21)15(9)17(23)26-8-14(22)20-12-4-6-13(7-5-12)28(18,24)25/h4-7H,8H2,1-3H3,(H,19,21)(H,20,22)(H2,18,24,25)
InChIKeyLKKVKMDJFJIKGL-UHFFFAOYSA-N
XLogP1.77
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 4022728
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
Methyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)-4-methylthiophene-2-carboxylate
CID 2808335
Ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2108163
5-[Anilino(oxo)methyl]-4-methyl-2-(1-oxopropylamino)-3-thiophenecarboxylic acid methyl ester
CID 829010
Methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1173266
methyl 2-(2-{[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]oxy}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 2105155
Ethyl 2-[(anilinocarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 2381190
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2465488
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483253
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483351

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 4847809) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is LKKVKMDJFJIKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S2/c1-9-10(2)27-16(19-11(3)21)15(9)17(23)26-8-14(22)20-12-4-6-13(7-5-12)28(18,24)25/h4-7H,8H2,1-3H3,(H,19,21)(H,20,22)(H2,18,24,25).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4847809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).