ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate

C21H18FN3O2S2 — CID 18288735

IUPACethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C21H18FN3O2S2/c1-3-27-20(26)18-14(17-15(22)10-7-11-16(17)29-18)12-28-21-24-23-19(25(21)2)13-8-5-4-6-9-13/h4-11H,3,12H2,1-2H3
InChIKeyAITZTYZXTZDATO-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.30
Rot. Bonds6

About ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate (PubChem CID 18288735) has the molecular formula C21H18FN3O2S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
PubChem CID18288735
Molecular FormulaC21H18FN3O2S2
Molecular Weight427.53 g/mol
Exact Mass427.08
IUPAC Nameethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C21H18FN3O2S2/c1-3-27-20(26)18-14(17-15(22)10-7-11-16(17)29-18)12-28-21-24-23-19(25(21)2)13-8-5-4-6-9-13/h4-11H,3,12H2,1-2H3
InChIKeyAITZTYZXTZDATO-UHFFFAOYSA-N
XLogP5.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate (CID 18288735) is ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2ccccc2)n1C.
What is the InChIKey of ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is AITZTYZXTZDATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S2/c1-3-27-20(26)18-14(17-15(22)10-7-11-16(17)29-18)12-28-21-24-23-19(25(21)2)13-8-5-4-6-9-13/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 18288735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).