1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid

C13H12O4S — CID 175206367

IUPAC1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)C=CC(=O)O.c1ccc2sccc2c1
InChIInChI=1S/C8H6S.C5H6O4/c1-2-4-8-7(3-1)5-6-9-8;1-9-5(8)3-2-4(6)7/h1-6H;2-3H,1H3,(H,6,7)
InChIKeyQHVQPWQUNFTSQK-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.70
Rot. Bonds2

About 1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid

1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid (PubChem CID 175206367) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid
PubChem CID175206367
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)C=CC(=O)O.c1ccc2sccc2c1
InChIInChI=1S/C8H6S.C5H6O4/c1-2-4-8-7(3-1)5-6-9-8;1-9-5(8)3-2-4(6)7/h1-6H;2-3H,1H3,(H,6,7)
InChIKeyQHVQPWQUNFTSQK-UHFFFAOYSA-N
XLogP2.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.70
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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Related Compounds

ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
1-benzothiophene
CID 175697738
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
1-benzothiophene;gadolinium;hydrochloride
CID 174939578
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709
1-benzothiophene;ethane;pentan-2-one
CID 91163325
1-benzothiophene;propan-2-amine
CID 67916286
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385
1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide
CID 91126069
1-benzothiophene borate
CID 19601166
methyl (E)-4,5-dioxo-5-phenylpent-2-enoate
CID 166068266

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid?
The IUPAC name of 1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid (CID 175206367) is 1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid?
The canonical SMILES for 1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid is COC(=O)C=CC(=O)O.c1ccc2sccc2c1.
What is the InChIKey of 1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid?
The InChIKey is QHVQPWQUNFTSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S.C5H6O4/c1-2-4-8-7(3-1)5-6-9-8;1-9-5(8)3-2-4(6)7/h1-6H;2-3H,1H3,(H,6,7).
What are the key properties of 1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid?
1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid has a molecular weight of 264.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 175206367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).