methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate

C11H9N3O2S — CID 90146283

IUPACmethyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC=C(C#N)CC#N
InChIInChI=1S/C11H9N3O2S/c1-16-11(15)10-9(3-5-17-10)14-7-8(6-13)2-4-12/h3,5,7,14H,2H2,1H3
InChIKeyRBFLWHDDQPTBJW-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.27
Rot. Bonds4

About methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate

methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate (PubChem CID 90146283) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate
PubChem CID90146283
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Namemethyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC=C(C#N)CC#N
InChIInChI=1S/C11H9N3O2S/c1-16-11(15)10-9(3-5-17-10)14-7-8(6-13)2-4-12/h3,5,7,14H,2H2,1H3
InChIKeyRBFLWHDDQPTBJW-UHFFFAOYSA-N
XLogP2.27
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate
CID 2820250
methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate
CID 71231613
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
2-methoxycarbonylthiophene-3-diazonium
CID 2780248
methyl 3-[(4-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 43112154
methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate
CID 3756806
methyl 3-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
CID 69175818
methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate
CID 102850860
methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate
CID 169483324

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate (CID 90146283) is methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate is COC(=O)c1sccc1NC=C(C#N)CC#N.
What is the InChIKey of methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate?
The InChIKey is RBFLWHDDQPTBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c1-16-11(15)10-9(3-5-17-10)14-7-8(6-13)2-4-12/h3,5,7,14H,2H2,1H3.
What are the key properties of methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate?
methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate has a molecular weight of 247.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate is sourced from PubChem (CID 90146283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).