(2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid

C13H14O5S — CID 10636610

IUPAC(2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(=O)CS[C@@H](C(=O)O)C2
InChIInChI=1S/C13H14O5S/c1-17-10-3-7-4-12(13(15)16)19-6-9(14)8(7)5-11(10)18-2/h3,5,12H,4,6H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyZRXAKZWBNOPEKO-GFCCVEGCSA-N
MW282.32 g/mol
LogP1.63
Rot. Bonds3

About (2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid

(2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid (PubChem CID 10636610) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid
PubChem CID10636610
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name(2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(=O)CS[C@@H](C(=O)O)C2
InChIInChI=1S/C13H14O5S/c1-17-10-3-7-4-12(13(15)16)19-6-9(14)8(7)5-11(10)18-2/h3,5,12H,4,6H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyZRXAKZWBNOPEKO-GFCCVEGCSA-N
XLogP1.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid?
The IUPAC name of (2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid (CID 10636610) is (2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid.
What is the SMILES notation for (2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid?
The canonical SMILES for (2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid is COc1cc2c(cc1OC)C(=O)CS[C@@H](C(=O)O)C2.
What is the InChIKey of (2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid?
The InChIKey is ZRXAKZWBNOPEKO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14O5S/c1-17-10-3-7-4-12(13(15)16)19-6-9(14)8(7)5-11(10)18-2/h3,5,12H,4,6H2,1-2H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid?
(2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid is sourced from PubChem (CID 10636610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).