(3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate

C12H19NO5S2 — CID 106668745

IUPAC(3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate
SMILESCOC(C)(C)CCOC(=O)c1csc(S(N)(=O)=O)c1C
InChIInChI=1S/C12H19NO5S2/c1-8-9(7-19-11(8)20(13,15)16)10(14)18-6-5-12(2,3)17-4/h7H,5-6H2,1-4H3,(H2,13,15,16)
InChIKeyVVNUOZOMDTYSGR-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.68
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate

(3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate (PubChem CID 106668745) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate
PubChem CID106668745
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Name(3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate
SMILESCOC(C)(C)CCOC(=O)c1csc(S(N)(=O)=O)c1C
InChIInChI=1S/C12H19NO5S2/c1-8-9(7-19-11(8)20(13,15)16)10(14)18-6-5-12(2,3)17-4/h7H,5-6H2,1-4H3,(H2,13,15,16)
InChIKeyVVNUOZOMDTYSGR-UHFFFAOYSA-N
XLogP1.68
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-propan-2-yloxyethyl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79818645
4-methylpentan-2-yl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79819384
2-cyclopropylethyl 5-chlorosulfonyl-4-methylthiophene-3-carboxylate
CID 106206949
cyclohexylmethyl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79818255
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
(3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate
CID 102979048
(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate
CID 102979053
cycloheptyl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79819218
(3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate
CID 102979041
N-(3,3-dimethylbutan-2-yl)-4-methyl-5-sulfamoylthiophene-3-carboxamide
CID 104830396
N-butyl-4-methyl-5-sulfamoylthiophene-3-carboxamide
CID 79819376
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate?
The IUPAC name of (3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate (CID 106668745) is (3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate is COC(C)(C)CCOC(=O)c1csc(S(N)(=O)=O)c1C.
What is the InChIKey of (3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate?
The InChIKey is VVNUOZOMDTYSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/c1-8-9(7-19-11(8)20(13,15)16)10(14)18-6-5-12(2,3)17-4/h7H,5-6H2,1-4H3,(H2,13,15,16).
What are the key properties of (3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate?
(3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate is sourced from PubChem (CID 106668745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).