2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid

C13H12O5S — CID 158451855

IUPAC2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid
SMILESCC1=C(C)S(=O)(=O)c2ccc(C(=O)O)cc2CC1=O
InChIInChI=1S/C13H12O5S/c1-7-8(2)19(17,18)12-4-3-9(13(15)16)5-10(12)6-11(7)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyYUBNQUUGPCQLKR-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.58
Rot. Bonds1

About 2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid

2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid (PubChem CID 158451855) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid
PubChem CID158451855
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid
SMILESCC1=C(C)S(=O)(=O)c2ccc(C(=O)O)cc2CC1=O
InChIInChI=1S/C13H12O5S/c1-7-8(2)19(17,18)12-4-3-9(13(15)16)5-10(12)6-11(7)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyYUBNQUUGPCQLKR-UHFFFAOYSA-N
XLogP1.58
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethyl-4-oxo-5H-1-benzothiepine-7-carboxylic acid
CID 159303097
1,1,3-trioxo-1-benzothiophene-5-carboxylic acid
CID 58443115
1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid
CID 115096257
3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 135742200
3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid
CID 115096352
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
1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid
CID 153299060
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
CID 130607773
1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
CID 83963307
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
5-oxo-8H-naphthalene-2-carboxylic acid
CID 67897142
5,8-dihydronaphthalene-2-carboxylic acid
CID 70557136

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid?
The IUPAC name of 2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid (CID 158451855) is 2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid is CC1=C(C)S(=O)(=O)c2ccc(C(=O)O)cc2CC1=O.
What is the InChIKey of 2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid?
The InChIKey is YUBNQUUGPCQLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c1-7-8(2)19(17,18)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-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid?
2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid is sourced from PubChem (CID 158451855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).