methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate

C12H19NO5S2 — CID 102748990

IUPACmethyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C12H19NO5S2/c1-7(2)9(5-14)13-20(16,17)11-8(3)6-19-10(11)12(15)18-4/h6-7,9,13-14H,5H2,1-4H3/t9-/m1/s1
InChIKeyOQPPBZBXNLZOMR-SECBINFHSA-N
MW321.42 g/mol
LogP1.14
Rot. Bonds6

About methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate

methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate (PubChem CID 102748990) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate
PubChem CID102748990
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Namemethyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C12H19NO5S2/c1-7(2)9(5-14)13-20(16,17)11-8(3)6-19-10(11)12(15)18-4/h6-7,9,13-14H,5H2,1-4H3/t9-/m1/s1
InChIKeyOQPPBZBXNLZOMR-SECBINFHSA-N
XLogP1.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749316
methyl 3-(carbamoylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 140994408
methyl 3-[1-(furan-2-yl)ethylsulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748041
methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 102749364
3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747994
methyl 3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748753
methyl 3-(2-chloroprop-2-enylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 102749254
methyl 3-(3-hydroxypentylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 102749328
methyl 3-[[1-(hydroxymethyl)cyclobutyl]sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749359
methyl 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102794926
methyl 3-[[2-(dimethylamino)-2-methylpropyl]sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748597
methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 102748829

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate (CID 102748990) is methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1S(=O)(=O)N[C@H](CO)C(C)C.
What is the InChIKey of methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate?
The InChIKey is OQPPBZBXNLZOMR-SECBINFHSA-N. The full InChI is InChI=1S/C12H19NO5S2/c1-7(2)9(5-14)13-20(16,17)11-8(3)6-19-10(11)12(15)18-4/h6-7,9,13-14H,5H2,1-4H3/t9-/m1/s1.
What are the key properties of methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate?
methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 102748990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).