methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate

C18H14N2O2S — CID 176980571

IUPACmethyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(N)=S)cc2)cc1
InChIInChI=1S/C18H14N2O2S/c1-22-18(21)15-8-6-14(7-9-15)13-4-2-12(3-5-13)10-16(11-19)17(20)23/h2-10H,1H3,(H2,20,23)
InChIKeyIKEICYIVOFTKCA-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.33
Rot. Bonds4

About methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate

methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate (PubChem CID 176980571) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate
PubChem CID176980571
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Namemethyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(N)=S)cc2)cc1
InChIInChI=1S/C18H14N2O2S/c1-22-18(21)15-8-6-14(7-9-15)13-4-2-12(3-5-13)10-16(11-19)17(20)23/h2-10H,1H3,(H2,20,23)
InChIKeyIKEICYIVOFTKCA-UHFFFAOYSA-N
XLogP3.33
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[(E)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenyl]benzoate
CID 176980594
[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate
CID 3637754
(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
CID 6167379
methyl 4-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]benzoate
CID 17373364
methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate
CID 51117512
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
CID 3453601
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
CID 23007459
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
CID 2981874

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate (CID 176980571) is methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C=C(C#N)C(N)=S)cc2)cc1.
What is the InChIKey of methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate?
The InChIKey is IKEICYIVOFTKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-22-18(21)15-8-6-14(7-9-15)13-4-2-12(3-5-13)10-16(11-19)17(20)23/h2-10H,1H3,(H2,20,23).
What are the key properties of methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate?
methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate has a molecular weight of 322.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate is sourced from PubChem (CID 176980571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).