methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate

C12H16N2O4S2 — CID 3761779

IUPACmethyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate
SMILESCCCCN(CC#N)S(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C12H16N2O4S2/c1-3-4-7-14(8-6-13)20(16,17)10-5-9-19-11(10)12(15)18-2/h5,9H,3-4,7-8H2,1-2H3
InChIKeyYEJIOYRPBXDSIY-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.85
Rot. Bonds7

About methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate

methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 3761779) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate
PubChem CID3761779
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Namemethyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate
SMILESCCCCN(CC#N)S(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C12H16N2O4S2/c1-3-4-7-14(8-6-13)20(16,17)10-5-9-19-11(10)12(15)18-2/h5,9H,3-4,7-8H2,1-2H3
InChIKeyYEJIOYRPBXDSIY-UHFFFAOYSA-N
XLogP1.85
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate (CID 3761779) is methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate is CCCCN(CC#N)S(=O)(=O)c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is YEJIOYRPBXDSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-3-4-7-14(8-6-13)20(16,17)10-5-9-19-11(10)12(15)18-2/h5,9H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate?
methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[butyl(cyanomethyl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 3761779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).