methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate

C13H17NO4S2 — CID 102749123

IUPACmethyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate
SMILESC#CCN(CCC)S(=O)(=O)c1c(C)csc1C(=O)OC
InChIInChI=1S/C13H17NO4S2/c1-5-7-14(8-6-2)20(16,17)12-10(3)9-19-11(12)13(15)18-4/h1,9H,6-8H2,2-4H3
InChIKeyZAUHAYKXNYRHIU-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.88
Rot. Bonds6

About methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate

methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 102749123) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate
PubChem CID102749123
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Namemethyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate
SMILESC#CCN(CCC)S(=O)(=O)c1c(C)csc1C(=O)OC
InChIInChI=1S/C13H17NO4S2/c1-5-7-14(8-6-2)20(16,17)12-10(3)9-19-11(12)13(15)18-4/h1,9H,6-8H2,2-4H3
InChIKeyZAUHAYKXNYRHIU-UHFFFAOYSA-N
XLogP1.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749118
methyl 3-[ethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748537
3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102749121
methyl 3-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-4-methylthiophene-2-carboxylate
CID 103101607
2-[(cyclopropylamino)methyl]-4-methyl-N-propyl-N-prop-2-ynylthiophene-3-sulfonamide
CID 102754543
methyl 4-methyl-3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]thiophene-2-carboxylate
CID 102748933
methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 102748829
methyl 3-[3-hydroxypropyl(methyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 114230128
methyl 3-[(1-hydroxy-2-methylpropan-2-yl)-methylsulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749275
methyl 3-[2-methoxyethyl(propan-2-yl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749163
methyl 4-methyl-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]thiophene-2-carboxylate
CID 102749197
methyl 3-[2,2-difluoroethyl(methyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749343

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate (CID 102749123) is methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate is C#CCN(CCC)S(=O)(=O)c1c(C)csc1C(=O)OC.
What is the InChIKey of methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is ZAUHAYKXNYRHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-5-7-14(8-6-2)20(16,17)12-10(3)9-19-11(12)13(15)18-4/h1,9H,6-8H2,2-4H3.
What are the key properties of methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate?
methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 102749123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).