4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid

C12H17NO6S2 — CID 63618726

IUPAC4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid
SMILESCCOC(=O)c1cc(C)sc1NS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H17NO6S2/c1-3-19-12(16)9-7-8(2)20-11(9)13-21(17,18)6-4-5-10(14)15/h7,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyXLQONEFNMIPBJR-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.84
Rot. Bonds8

About 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid

4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid (PubChem CID 63618726) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid
PubChem CID63618726
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid
SMILESCCOC(=O)c1cc(C)sc1NS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H17NO6S2/c1-3-19-12(16)9-7-8(2)20-11(9)13-21(17,18)6-4-5-10(14)15/h7,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyXLQONEFNMIPBJR-UHFFFAOYSA-N
XLogP1.84
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3-methoxy-3-oxopropyl)sulfonylamino]-5-methylthiophene-3-carboxylate
CID 63617191
ethyl 5-methyl-2-(2-propan-2-yloxyethylsulfonylamino)thiophene-3-carboxylate
CID 79592877
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate
CID 43654266
ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate
CID 79585352
ethyl 2-(ethoxycarbonylsulfamoylamino)-5-methylthiophene-3-carboxylate
CID 114465520
3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid
CID 82310273
ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate
CID 63617527
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569937
ethyl 5-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]thiophene-3-carboxylate
CID 104710371

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid (CID 63618726) is 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid is CCOC(=O)c1cc(C)sc1NS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid?
The InChIKey is XLQONEFNMIPBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-3-19-12(16)9-7-8(2)20-11(9)13-21(17,18)6-4-5-10(14)15/h7,13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid?
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid has a molecular weight of 335.40 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid is sourced from PubChem (CID 63618726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).