methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate

C12H17NO6S2 — CID 114916450

IUPACmethyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)CCS(=O)(=O)Nc1c(C)csc1C(=O)OC
InChIInChI=1S/C12H17NO6S2/c1-4-19-9(14)5-6-21(16,17)13-10-8(2)7-20-11(10)12(15)18-3/h7,13H,4-6H2,1-3H3
InChIKeyVOOMOWPENAFVSO-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.54
Rot. Bonds7

About methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate

methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate (PubChem CID 114916450) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate
PubChem CID114916450
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Namemethyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)CCS(=O)(=O)Nc1c(C)csc1C(=O)OC
InChIInChI=1S/C12H17NO6S2/c1-4-19-9(14)5-6-21(16,17)13-10-8(2)7-20-11(10)12(15)18-3/h7,13H,4-6H2,1-3H3
InChIKeyVOOMOWPENAFVSO-UHFFFAOYSA-N
XLogP1.54
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(benzylsulfonylamino)-4-methylthiophene-2-carboxylate
CID 114916457
ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate
CID 61459319
methyl 4-methyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]thiophene-2-carboxylate
CID 114916462
ethyl 3-[(2-amino-4,5-dimethylphenyl)sulfamoyl]propanoate
CID 62099108
ethyl 5-[(3-methoxy-3-oxopropyl)sulfonylamino]-3-methylthiophene-2-carboxylate
CID 60675302
5-[(3-ethoxy-3-oxopropyl)sulfonylamino]thiophene-2-carboxylic acid
CID 61459443
methyl 3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylthiophene-2-carboxylate
CID 104983078
ethyl 3-[(4-aminophenyl)sulfamoyl]propanoate
CID 54951727
ethyl 3-[(4-hydroxyphenyl)sulfamoyl]propanoate
CID 54951576
ethyl 3-[[4-(1-hydroxyethyl)-1,3-thiazol-2-yl]sulfamoyl]propanoate
CID 64543438
methyl 4-methyl-3-(morpholin-4-ylsulfonylamino)thiophene-2-carboxylate
CID 114916490
methyl 3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylthiophene-2-carboxylate
CID 10383342

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate (CID 114916450) is methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate is CCOC(=O)CCS(=O)(=O)Nc1c(C)csc1C(=O)OC.
What is the InChIKey of methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate?
The InChIKey is VOOMOWPENAFVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-4-19-9(14)5-6-21(16,17)13-10-8(2)7-20-11(10)12(15)18-3/h7,13H,4-6H2,1-3H3.
What are the key properties of methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate?
methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 114916450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).