thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid

C12H6O4S2 — CID 139034065

IUPACthieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
SMILESO=C(O)c1cc2cc3sc(C(=O)O)cc3cc2s1
InChIInChI=1S/C12H6O4S2/c13-11(14)9-3-5-1-7-6(2-8(5)18-9)4-10(17-7)12(15)16/h1-4H,(H,13,14)(H,15,16)
InChIKeyLIEGDIPSBFPIEA-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.51
Rot. Bonds2

About thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid

thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid (PubChem CID 139034065) has the molecular formula C12H6O4S2 and a molecular weight of 278.31 g/mol. Its IUPAC name is thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid.

Molecular Properties

Compound Namethieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
PubChem CID139034065
Molecular FormulaC12H6O4S2
Molecular Weight278.31 g/mol
Exact Mass277.97
IUPAC Namethieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
SMILESO=C(O)c1cc2cc3sc(C(=O)O)cc3cc2s1
InChIInChI=1S/C12H6O4S2/c13-11(14)9-3-5-1-7-6(2-8(5)18-9)4-10(17-7)12(15)16/h1-4H,(H,13,14)(H,15,16)
InChIKeyLIEGDIPSBFPIEA-UHFFFAOYSA-N
XLogP3.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

thieno[2,3-f][1,3]benzodioxole-6-carboxylic acid
CID 10922084
6-ethyl-5-hydroxy-1-benzothiophene-2-carboxylic acid
CID 131482228
6-methyl-1-benzothiophene-2-carboxylic acid
CID 12813850
5-methylthieno[2,3-c]pyridine-2-carboxylic acid
CID 118346730
5-(bromomethyl)-1-benzothiophene-2-carboxylic acid
CID 19994692
5-isocyano-1-benzothiophene-2-carboxylic acid
CID 18713794
5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid
CID 98769835
benzamide;1-benzothiophene-2-carboxylic acid
CID 158859851
CID 131866422
CID 131866422
5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid
CID 90141187
2-methylthieno[3,2-b]thiophene-5-carboxylic acid
CID 901435
6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid
CID 142727871

Frequently Asked Questions

What is the IUPAC name of thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid?
The IUPAC name of thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid (CID 139034065) is thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid.
What is the SMILES notation for thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid?
The canonical SMILES for thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid is O=C(O)c1cc2cc3sc(C(=O)O)cc3cc2s1.
What is the InChIKey of thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid?
The InChIKey is LIEGDIPSBFPIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O4S2/c13-11(14)9-3-5-1-7-6(2-8(5)18-9)4-10(17-7)12(15)16/h1-4H,(H,13,14)(H,15,16).
What are the key properties of thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid?
thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid is sourced from PubChem (CID 139034065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).