5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid

C14H14O5S2 — CID 131984152

IUPAC5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid
SMILESCS(=O)(=O)C1CCCOc2cc3sc(C(=O)O)cc3cc21
InChIInChI=1S/C14H14O5S2/c1-21(17,18)13-3-2-4-19-10-7-11-8(5-9(10)13)6-12(20-11)14(15)16/h5-7,13H,2-4H2,1H3,(H,15,16)
InChIKeyAAXCULLXASMXRE-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.86
Rot. Bonds2

About 5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid

5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid (PubChem CID 131984152) has the molecular formula C14H14O5S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid
PubChem CID131984152
Molecular FormulaC14H14O5S2
Molecular Weight326.40 g/mol
Exact Mass326.03
IUPAC Name5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid
SMILESCS(=O)(=O)C1CCCOc2cc3sc(C(=O)O)cc3cc21
InChIInChI=1S/C14H14O5S2/c1-21(17,18)13-3-2-4-19-10-7-11-8(5-9(10)13)6-12(20-11)14(15)16/h5-7,13H,2-4H2,1H3,(H,15,16)
InChIKeyAAXCULLXASMXRE-UHFFFAOYSA-N
XLogP2.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide
CID 131984111
4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid
CID 131984041
4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate
CID 158109994
thieno[2,3-f][1,3]benzodioxole-6-carboxylic acid
CID 10922084
N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide
CID 131983998
thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
CID 139034065
7-chloro-6-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromene
CID 131984023
6-methyl-1-benzothiophene-2-carboxylic acid
CID 12813850
5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid
CID 172769008
methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate
CID 154981009
6-ethyl-5-hydroxy-1-benzothiophene-2-carboxylic acid
CID 131482228
5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid
CID 160776630

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid?
The IUPAC name of 5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid (CID 131984152) is 5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid.
What is the SMILES notation for 5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid?
The canonical SMILES for 5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid is CS(=O)(=O)C1CCCOc2cc3sc(C(=O)O)cc3cc21.
What is the InChIKey of 5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid?
The InChIKey is AAXCULLXASMXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S2/c1-21(17,18)13-3-2-4-19-10-7-11-8(5-9(10)13)6-12(20-11)14(15)16/h5-7,13H,2-4H2,1H3,(H,15,16).
What are the key properties of 5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid?
5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid is sourced from PubChem (CID 131984152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).