3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid

C12H9N3O2S3 — CID 61286119

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
SMILESNc1nnc(SCc2c(C(=O)O)sc3ccccc23)s1
InChIInChI=1S/C12H9N3O2S3/c13-11-14-15-12(20-11)18-5-7-6-3-1-2-4-8(6)19-9(7)10(16)17/h1-4H,5H2,(H2,13,14)(H,16,17)
InChIKeyYIPZNMHVHUTNAZ-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.33
Rot. Bonds4

About 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 61286119) has the molecular formula C12H9N3O2S3 and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID61286119
Molecular FormulaC12H9N3O2S3
Molecular Weight323.42 g/mol
Exact Mass322.99
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
SMILESNc1nnc(SCc2c(C(=O)O)sc3ccccc23)s1
InChIInChI=1S/C12H9N3O2S3/c13-11-14-15-12(20-11)18-5-7-6-3-1-2-4-8(6)19-9(7)10(16)17/h1-4H,5H2,(H2,13,14)(H,16,17)
InChIKeyYIPZNMHVHUTNAZ-UHFFFAOYSA-N
XLogP3.33
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid (CID 61286119) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid is Nc1nnc(SCc2c(C(=O)O)sc3ccccc23)s1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is YIPZNMHVHUTNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S3/c13-11-14-15-12(20-11)18-5-7-6-3-1-2-4-8(6)19-9(7)10(16)17/h1-4H,5H2,(H2,13,14)(H,16,17).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 61286119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).