ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate

C12H15N3O2S — CID 103507365

IUPACethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate
SMILESC=C(C)CNc1sc(C(=O)OCC)c(N)c1C#N
InChIInChI=1S/C12H15N3O2S/c1-4-17-12(16)10-9(14)8(5-13)11(18-10)15-6-7(2)3/h15H,2,4,6,14H2,1,3H3
InChIKeyLUEDVWXOLYQSNE-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.37
Rot. Bonds5

About ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate

ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate (PubChem CID 103507365) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate
PubChem CID103507365
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Nameethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate
SMILESC=C(C)CNc1sc(C(=O)OCC)c(N)c1C#N
InChIInChI=1S/C12H15N3O2S/c1-4-17-12(16)10-9(14)8(5-13)11(18-10)15-6-7(2)3/h15H,2,4,6,14H2,1,3H3
InChIKeyLUEDVWXOLYQSNE-UHFFFAOYSA-N
XLogP2.37
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate
CID 103507347
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853
ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate
CID 107416210
ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate
CID 103508205
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
CID 103507086
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
3-amino-5-(butylamino)-4-cyanothiophene-2-carboxamide
CID 103425232
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate
CID 103420407
5-acetyl-4-amino-2-[(4-methylphenyl)methylamino]thiophene-3-carbonitrile
CID 103426327

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate (CID 103507365) is ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate is C=C(C)CNc1sc(C(=O)OCC)c(N)c1C#N.
What is the InChIKey of ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate?
The InChIKey is LUEDVWXOLYQSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-4-17-12(16)10-9(14)8(5-13)11(18-10)15-6-7(2)3/h15H,2,4,6,14H2,1,3H3.
What are the key properties of ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate?
ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate has a molecular weight of 265.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103507365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).