5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid

C15H10O3S — CID 827051

IUPAC5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Sc1ccccc1CC2=O
InChIInChI=1S/C15H10O3S/c16-12-7-9-3-1-2-4-13(9)19-14-8-10(15(17)18)5-6-11(12)14/h1-6,8H,7H2,(H,17,18)
InChIKeyXEZFAXAPRGCYCY-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.27
Rot. Bonds1

About 5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid

5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid (PubChem CID 827051) has the molecular formula C15H10O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid
PubChem CID827051
Molecular FormulaC15H10O3S
Molecular Weight270.31 g/mol
Exact Mass270.04
IUPAC Name5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Sc1ccccc1CC2=O
InChIInChI=1S/C15H10O3S/c16-12-7-9-3-1-2-4-13(9)19-14-8-10(15(17)18)5-6-11(12)14/h1-6,8H,7H2,(H,17,18)
InChIKeyXEZFAXAPRGCYCY-UHFFFAOYSA-N
XLogP3.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6H-benzo[b][1]benzothiepin-5-one
CID 12624148
2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one
CID 56980168
2-methoxy-6H-benzo[b][1]benzothiepin-5-one
CID 13154001
3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one
CID 58303805
bis(9H-thioxanthen-1-yl)methanone
CID 67045780
2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid
CID 159303097
benzo[b][1]benzothiocine-10,12-dione
CID 13450297
thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
copper;9H-thioxanthene
CID 174315063
potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate
CID 25071270
N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide
CID 147568072
dioxotitanium;9H-thioxanthene
CID 174580063

Frequently Asked Questions

What is the IUPAC name of 5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid?
The IUPAC name of 5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid (CID 827051) is 5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid?
The canonical SMILES for 5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)Sc1ccccc1CC2=O.
What is the InChIKey of 5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid?
The InChIKey is XEZFAXAPRGCYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O3S/c16-12-7-9-3-1-2-4-13(9)19-14-8-10(15(17)18)5-6-11(12)14/h1-6,8H,7H2,(H,17,18).
What are the key properties of 5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid?
5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid is sourced from PubChem (CID 827051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).