methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate

C16H11NO3S — CID 51117512

IUPACmethyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(/C#N)C(=O)c2ccsc2)cc1
InChIInChI=1S/C16H11NO3S/c1-20-16(19)12-4-2-11(3-5-12)8-14(9-17)15(18)13-6-7-21-10-13/h2-8,10H,1H3/b14-8-
InChIKeyHFFBVFVQLHHMDA-ZSOIEALJSA-N
MW297.34 g/mol
LogP3.32
Rot. Bonds4

About methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate

methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate (PubChem CID 51117512) has the molecular formula C16H11NO3S and a molecular weight of 297.34 g/mol. Its IUPAC name is methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate
PubChem CID51117512
Molecular FormulaC16H11NO3S
Molecular Weight297.34 g/mol
Exact Mass297.05
IUPAC Namemethyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(/C#N)C(=O)c2ccsc2)cc1
InChIInChI=1S/C16H11NO3S/c1-20-16(19)12-4-2-11(3-5-12)8-14(9-17)15(18)13-6-7-21-10-13/h2-8,10H,1H3/b14-8-
InChIKeyHFFBVFVQLHHMDA-ZSOIEALJSA-N
XLogP3.32
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate
CID 1487922
methyl 4-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]benzoate
CID 17373364
methyl 4-[4-[(E)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenyl]benzoate
CID 176980594
methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate
CID 176980571
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
methyl 4-[[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 9335594
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2713812

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate (CID 51117512) is methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(/C#N)C(=O)c2ccsc2)cc1.
What is the InChIKey of methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate?
The InChIKey is HFFBVFVQLHHMDA-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H11NO3S/c1-20-16(19)12-4-2-11(3-5-12)8-14(9-17)15(18)13-6-7-21-10-13/h2-8,10H,1H3/b14-8-.
What are the key properties of methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate?
methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate has a molecular weight of 297.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate is sourced from PubChem (CID 51117512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).