5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid

C12H13NO3S — CID 141116496

IUPAC5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid
SMILESCN(C)C=C1CCc2sc(C(=O)O)cc2C1=O
InChIInChI=1S/C12H13NO3S/c1-13(2)6-7-3-4-9-8(11(7)14)5-10(17-9)12(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeySAEIPWBFRZSGOA-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.02
Rot. Bonds2

About 5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid

5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid (PubChem CID 141116496) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid
PubChem CID141116496
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid
SMILESCN(C)C=C1CCc2sc(C(=O)O)cc2C1=O
InChIInChI=1S/C12H13NO3S/c1-13(2)6-7-3-4-9-8(11(7)14)5-10(17-9)12(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeySAEIPWBFRZSGOA-UHFFFAOYSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid (CID 141116496) is 5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid is CN(C)C=C1CCc2sc(C(=O)O)cc2C1=O.
What is the InChIKey of 5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is SAEIPWBFRZSGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-13(2)6-7-3-4-9-8(11(7)14)5-10(17-9)12(15)16/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid?
5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 141116496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).