methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate

C11H13NO4S2 — CID 102748829

IUPACmethyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate
SMILESC#CCCNS(=O)(=O)c1c(C)csc1C(=O)OC
InChIInChI=1S/C11H13NO4S2/c1-4-5-6-12-18(14,15)10-8(2)7-17-9(10)11(13)16-3/h1,7,12H,5-6H2,2-3H3
InChIKeyVNCOTGAYWOPNNH-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.14
Rot. Bonds5

About methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate

methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate (PubChem CID 102748829) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate
PubChem CID102748829
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Namemethyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate
SMILESC#CCCNS(=O)(=O)c1c(C)csc1C(=O)OC
InChIInChI=1S/C11H13NO4S2/c1-4-5-6-12-18(14,15)10-8(2)7-17-9(10)11(13)16-3/h1,7,12H,5-6H2,2-3H3
InChIKeyVNCOTGAYWOPNNH-UHFFFAOYSA-N
XLogP1.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-hydroxypentylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 102749328
methyl 3-(2-ethylbutylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 102749364
methyl 3-(2-chloroprop-2-enylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 102749254
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749316
methyl 3-[[2-(dimethylamino)-2-methylpropyl]sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748597
methyl 4-methyl-3-(2-piperazin-1-ylethylsulfamoyl)thiophene-2-carboxylate
CID 120874612
methyl 3-(carbamoylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 140994408
methyl 3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748753
4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid
CID 114187437
3-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748133
methyl 3-[(1-aminocyclohexyl)methylsulfamoyl]-4-methylthiophene-2-carboxylate
CID 120874294
methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate
CID 102749123

Frequently Asked Questions

What is the IUPAC name of methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate (CID 102748829) is methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate is C#CCCNS(=O)(=O)c1c(C)csc1C(=O)OC.
What is the InChIKey of methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate?
The InChIKey is VNCOTGAYWOPNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-4-5-6-12-18(14,15)10-8(2)7-17-9(10)11(13)16-3/h1,7,12H,5-6H2,2-3H3.
What are the key properties of methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate?
methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 102748829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).