methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate

C16H12N2O3S — CID 2820250

IUPACmethyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N/C=C(\C#N)C(=O)c1ccccc1
InChIInChI=1S/C16H12N2O3S/c1-21-16(20)15-13(7-8-22-15)18-10-12(9-17)14(19)11-5-3-2-4-6-11/h2-8,10,18H,1H3/b12-10+
InChIKeyOYIJWHVHSWMSTR-ZRDIBKRKSA-N
MW312.35 g/mol
LogP3.24
Rot. Bonds5

About methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate

methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate (PubChem CID 2820250) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate
PubChem CID2820250
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Namemethyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N/C=C(\C#N)C(=O)c1ccccc1
InChIInChI=1S/C16H12N2O3S/c1-21-16(20)15-13(7-8-22-15)18-10-12(9-17)14(19)11-5-3-2-4-6-11/h2-8,10,18H,1H3/b12-10+
InChIKeyOYIJWHVHSWMSTR-ZRDIBKRKSA-N
XLogP3.24
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate
CID 90146283
methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 51044911
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate
CID 69190587
methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate
CID 169483324
methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate
CID 3595531
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile
CID 11559806
methyl 3-[(4-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 43112154

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate (CID 2820250) is methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1N/C=C(\C#N)C(=O)c1ccccc1.
What is the InChIKey of methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate?
The InChIKey is OYIJWHVHSWMSTR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-21-16(20)15-13(7-8-22-15)18-10-12(9-17)14(19)11-5-3-2-4-6-11/h2-8,10,18H,1H3/b12-10+.
What are the key properties of methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate?
methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2820250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).