2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid

C13H12O3S — CID 159303097

IUPAC2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid
SMILESCC1=C(C)C(=O)Cc2cc(C(=O)O)ccc2S1
InChIInChI=1S/C13H12O3S/c1-7-8(2)17-12-4-3-9(13(15)16)5-10(12)6-11(7)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyLBOSBAXNIUBZJI-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.90
Rot. Bonds1

About 2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid

2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid (PubChem CID 159303097) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid
PubChem CID159303097
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid
SMILESCC1=C(C)C(=O)Cc2cc(C(=O)O)ccc2S1
InChIInChI=1S/C13H12O3S/c1-7-8(2)17-12-4-3-9(13(15)16)5-10(12)6-11(7)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyLBOSBAXNIUBZJI-UHFFFAOYSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid
CID 158451855
5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid
CID 827051
thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 135742200
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid
CID 101463764
5,8-dihydronaphthalene-2-carboxylic acid
CID 70557136
8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
CID 118373184
4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
CID 114471315
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid (CID 159303097) is 2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid is CC1=C(C)C(=O)Cc2cc(C(=O)O)ccc2S1.
What is the InChIKey of 2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid?
The InChIKey is LBOSBAXNIUBZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-7-8(2)17-12-4-3-9(13(15)16)5-10(12)6-11(7)14/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid?
2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid has a molecular weight of 248.30 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid is sourced from PubChem (CID 159303097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).