methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate

C12H13N3O4S2 — CID 3731505

IUPACmethyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N(CCC#N)CCC#N
InChIInChI=1S/C12H13N3O4S2/c1-19-12(16)11-10(4-9-20-11)21(17,18)15(7-2-5-13)8-3-6-14/h4,9H,2-3,7-8H2,1H3
InChIKeyNWCLSDHLTXNQIC-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.35
Rot. Bonds7

About methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate

methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 3731505) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate
PubChem CID3731505
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Namemethyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N(CCC#N)CCC#N
InChIInChI=1S/C12H13N3O4S2/c1-19-12(16)11-10(4-9-20-11)21(17,18)15(7-2-5-13)8-3-6-14/h4,9H,2-3,7-8H2,1H3
InChIKeyNWCLSDHLTXNQIC-UHFFFAOYSA-N
XLogP1.35
TPSA111.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate (CID 3731505) is methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N(CCC#N)CCC#N.
What is the InChIKey of methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is NWCLSDHLTXNQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-19-12(16)11-10(4-9-20-11)21(17,18)15(7-2-5-13)8-3-6-14/h4,9H,2-3,7-8H2,1H3.
What are the key properties of methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate?
methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 327.39 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(2-cyanoethyl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 3731505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).