3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid

C12H8N2O4S2 — CID 5381024

IUPAC3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid
SMILESN#C/C(=C\c1c(S(=O)(=O)O)sc2ccccc12)C(N)=O
InChIInChI=1S/C12H8N2O4S2/c13-6-7(11(14)15)5-9-8-3-1-2-4-10(8)19-12(9)20(16,17)18/h1-5H,(H2,14,15)(H,16,17,18)/b7-5+
InChIKeyTULNRTDBGLXIGW-FNORWQNLSA-N
MW308.34 g/mol
LogP1.54
Rot. Bonds3

About 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid

3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid (PubChem CID 5381024) has the molecular formula C12H8N2O4S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid.

Molecular Properties

Compound Name3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid
PubChem CID5381024
Molecular FormulaC12H8N2O4S2
Molecular Weight308.34 g/mol
Exact Mass307.99
IUPAC Name3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid
SMILESN#C/C(=C\c1c(S(=O)(=O)O)sc2ccccc12)C(N)=O
InChIInChI=1S/C12H8N2O4S2/c13-6-7(11(14)15)5-9-8-3-1-2-4-10(8)19-12(9)20(16,17)18/h1-5H,(H2,14,15)(H,16,17,18)/b7-5+
InChIKeyTULNRTDBGLXIGW-FNORWQNLSA-N
XLogP1.54
TPSA121.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 2361503
(Z)-2-cyano-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enamide
CID 958381
(E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide
CID 15687077
3-(2-bromo-6-chlorophenyl)-2-cyanoprop-2-enamide
CID 136573910
3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid
CID 67167584
(E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide
CID 6001143
2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 4249308
(Z)-2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 2372285
(2E,4Z)-2-cyano-4-methyl-5-phenylpenta-2,4-dienamide
CID 6069826
3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide
CID 57063759
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enamide
CID 122366406
2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2732895

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid?
The IUPAC name of 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid (CID 5381024) is 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid.
What is the SMILES notation for 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid?
The canonical SMILES for 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid is N#C/C(=C\c1c(S(=O)(=O)O)sc2ccccc12)C(N)=O.
What is the InChIKey of 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid?
The InChIKey is TULNRTDBGLXIGW-FNORWQNLSA-N. The full InChI is InChI=1S/C12H8N2O4S2/c13-6-7(11(14)15)5-9-8-3-1-2-4-10(8)19-12(9)20(16,17)18/h1-5H,(H2,14,15)(H,16,17,18)/b7-5+.
What are the key properties of 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid?
3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid has a molecular weight of 308.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid is sourced from PubChem (CID 5381024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).