4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid

C13H10FN3O2S2 — CID 104602561

IUPAC4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
SMILESCn1ncnc1SCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H10FN3O2S2/c1-17-13(15-6-16-17)20-5-7-10-8(14)3-2-4-9(10)21-11(7)12(18)19/h2-4,6H,5H2,1H3,(H,18,19)
InChIKeyBVKCJJGXWXRJFP-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.16
Rot. Bonds4

About 4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid

4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 104602561) has the molecular formula C13H10FN3O2S2 and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID104602561
Molecular FormulaC13H10FN3O2S2
Molecular Weight323.37 g/mol
Exact Mass323.02
IUPAC Name4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
SMILESCn1ncnc1SCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H10FN3O2S2/c1-17-13(15-6-16-17)20-5-7-10-8(14)3-2-4-9(10)21-11(7)12(18)19/h2-4,6H,5H2,1H3,(H,18,19)
InChIKeyBVKCJJGXWXRJFP-UHFFFAOYSA-N
XLogP3.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid (CID 104602561) is 4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid is Cn1ncnc1SCc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is BVKCJJGXWXRJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2S2/c1-17-13(15-6-16-17)20-5-7-10-8(14)3-2-4-9(10)21-11(7)12(18)19/h2-4,6H,5H2,1H3,(H,18,19).
What are the key properties of 4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 104602561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).