7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid

C13H12O5S — CID 140971052

IUPAC7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(=O)CSC(C(=O)O)=C2
InChIInChI=1S/C13H12O5S/c1-17-10-3-7-4-12(13(15)16)19-6-9(14)8(7)5-11(10)18-2/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyZNRGOFXCSWDCSK-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.06
Rot. Bonds3

About 7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid

7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid (PubChem CID 140971052) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is 7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid.

Molecular Properties

Compound Name7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid
PubChem CID140971052
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(=O)CSC(C(=O)O)=C2
InChIInChI=1S/C13H12O5S/c1-17-10-3-7-4-12(13(15)16)19-6-9(14)8(7)5-11(10)18-2/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyZNRGOFXCSWDCSK-UHFFFAOYSA-N
XLogP2.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid?
The IUPAC name of 7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid (CID 140971052) is 7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid.
What is the SMILES notation for 7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid?
The canonical SMILES for 7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid is COc1cc2c(cc1OC)C(=O)CSC(C(=O)O)=C2.
What is the InChIKey of 7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid?
The InChIKey is ZNRGOFXCSWDCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c1-17-10-3-7-4-12(13(15)16)19-6-9(14)8(7)5-11(10)18-2/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid?
7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid is sourced from PubChem (CID 140971052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).