methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate

C15H12N2O2S — CID 1487922

IUPACmethyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate
SMILESCOC(=O)c1ccc(N/C=C(\C#N)c2ccsc2)cc1
InChIInChI=1S/C15H12N2O2S/c1-19-15(18)11-2-4-14(5-3-11)17-9-13(8-16)12-6-7-20-10-12/h2-7,9-10,17H,1H3/b13-9+
InChIKeyYJZSWEJOLLBGCL-UKTHLTGXSA-N
MW284.34 g/mol
LogP3.51
Rot. Bonds4

About methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate

methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate (PubChem CID 1487922) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate
PubChem CID1487922
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Namemethyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate
SMILESCOC(=O)c1ccc(N/C=C(\C#N)c2ccsc2)cc1
InChIInChI=1S/C15H12N2O2S/c1-19-15(18)11-2-4-14(5-3-11)17-9-13(8-16)12-6-7-20-10-12/h2-7,9-10,17H,1H3/b13-9+
InChIKeyYJZSWEJOLLBGCL-UKTHLTGXSA-N
XLogP3.51
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate
CID 51117512
methyl 4-(2-bromo-1-cyanoethenyl)benzoate
CID 175442775
tert-butyl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545502
methyl 4-(ethenylamino)benzoate
CID 174407712
propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545508
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845629
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid
CID 2766405
ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate
CID 27651570
methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108830796
methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 45029909

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate (CID 1487922) is methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate is COC(=O)c1ccc(N/C=C(\C#N)c2ccsc2)cc1.
What is the InChIKey of methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate?
The InChIKey is YJZSWEJOLLBGCL-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-19-15(18)11-2-4-14(5-3-11)17-9-13(8-16)12-6-7-20-10-12/h2-7,9-10,17H,1H3/b13-9+.
What are the key properties of methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate?
methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate has a molecular weight of 284.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate is sourced from PubChem (CID 1487922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).