5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid

C16H10N2O5S — CID 73380513

IUPAC5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid
SMILESN#CC(=Cc1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)C(N)=S
InChIInChI=1S/C16H10N2O5S/c17-7-11(14(18)24)6-12-1-2-13(23-12)8-3-9(15(19)20)5-10(4-8)16(21)22/h1-6H,(H2,18,24)(H,19,20)(H,21,22)
InChIKeyNYZFINHXAFHHND-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.54
Rot. Bonds5

About 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid

5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 73380513) has the molecular formula C16H10N2O5S and a molecular weight of 342.33 g/mol. Its IUPAC name is 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID73380513
Molecular FormulaC16H10N2O5S
Molecular Weight342.33 g/mol
Exact Mass342.03
IUPAC Name5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid
SMILESN#CC(=Cc1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)C(N)=S
InChIInChI=1S/C16H10N2O5S/c17-7-11(14(18)24)6-12-1-2-13(23-12)8-3-9(15(19)20)5-10(4-8)16(21)22/h1-6H,(H2,18,24)(H,19,20)(H,21,22)
InChIKeyNYZFINHXAFHHND-UHFFFAOYSA-N
XLogP2.54
TPSA137.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.54
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide
CID 2803974
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 772459
2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide
CID 3444453
(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide
CID 700338
5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 26478655
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 1278429
ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 4268218
2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
CID 2984226
2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide
CID 2979672
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid (CID 73380513) is 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid is N#CC(=Cc1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)C(N)=S.
What is the InChIKey of 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is NYZFINHXAFHHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5S/c17-7-11(14(18)24)6-12-1-2-13(23-12)8-3-9(15(19)20)5-10(4-8)16(21)22/h1-6H,(H2,18,24)(H,19,20)(H,21,22).
What are the key properties of 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid?
5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 342.33 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 73380513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).