3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid

C12H8N2O2S3 — CID 43332587

IUPAC3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CSc1nncs1
InChIInChI=1S/C12H8N2O2S3/c15-11(16)10-8(5-17-12-14-13-6-18-12)7-3-1-2-4-9(7)19-10/h1-4,6H,5H2,(H,15,16)
InChIKeyNNESGEFCGNBTOR-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.74
Rot. Bonds4

About 3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid

3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 43332587) has the molecular formula C12H8N2O2S3 and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID43332587
Molecular FormulaC12H8N2O2S3
Molecular Weight308.41 g/mol
Exact Mass307.97
IUPAC Name3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CSc1nncs1
InChIInChI=1S/C12H8N2O2S3/c15-11(16)10-8(5-17-12-14-13-6-18-12)7-3-1-2-4-9(7)19-10/h1-4,6H,5H2,(H,15,16)
InChIKeyNNESGEFCGNBTOR-UHFFFAOYSA-N
XLogP3.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (CID 43332587) is 3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1CSc1nncs1.
What is the InChIKey of 3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is NNESGEFCGNBTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S3/c15-11(16)10-8(5-17-12-14-13-6-18-12)7-3-1-2-4-9(7)19-10/h1-4,6H,5H2,(H,15,16).
What are the key properties of 3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 308.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43332587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).