methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate

C13H16N2O4S2 — CID 2820262

IUPACmethyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N/C=C(\C#N)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H16N2O4S2/c1-13(2,3)21(17,18)9(7-14)8-15-10-5-6-20-11(10)12(16)19-4/h5-6,8,15H,1-4H3/b9-8+
InChIKeyYMXNGSCUHAJUSI-CMDGGOBGSA-N
MW328.42 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate

methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate (PubChem CID 2820262) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate
PubChem CID2820262
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Namemethyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N/C=C(\C#N)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H16N2O4S2/c1-13(2,3)21(17,18)9(7-14)8-15-10-5-6-20-11(10)12(16)19-4/h5-6,8,15H,1-4H3/b9-8+
InChIKeyYMXNGSCUHAJUSI-CMDGGOBGSA-N
XLogP2.52
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate (CID 2820262) is methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1N/C=C(\C#N)S(=O)(=O)C(C)(C)C.
What is the InChIKey of methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate?
The InChIKey is YMXNGSCUHAJUSI-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-13(2,3)21(17,18)9(7-14)8-15-10-5-6-20-11(10)12(16)19-4/h5-6,8,15H,1-4H3/b9-8+.
What are the key properties of methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate?
methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate has a molecular weight of 328.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2820262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).