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

C13H10FN3O2S2 — CID 43235616

IUPAC4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
SMILESCn1cnnc1SCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H10FN3O2S2/c1-17-6-15-16-13(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)
InChIKeyNSWYMTKODUWJRF-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.16
Rot. Bonds4

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

4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 43235616) has the molecular formula C13H10FN3O2S2 and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID43235616
Molecular FormulaC13H10FN3O2S2
Molecular Weight323.37 g/mol
Exact Mass323.02
IUPAC Name4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
SMILESCn1cnnc1SCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H10FN3O2S2/c1-17-6-15-16-13(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)
InChIKeyNSWYMTKODUWJRF-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Fluoro-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
CID 25601919
Ethyl 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
CID 8097380
ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate
CID 7700775
Ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7716439
Ethyl 4-fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
CID 8095371
Ethyl 4-fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
CID 8096742
Ethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 8988449
3-[(4-Cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 17501660
Ethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
CID 24579539
Ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 24613884
3-[[4-Cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 25594964
4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 43154715

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid (CID 43235616) is 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid is Cn1cnnc1SCc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is NSWYMTKODUWJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2S2/c1-17-6-15-16-13(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-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-[(4-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-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43235616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).