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

C19H16FN3O2S3 — CID 24559261

IUPACethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C19H16FN3O2S3/c1-3-25-18(24)16-11(15-12(20)6-4-7-13(15)28-16)10-27-19-22-21-17(23(19)2)14-8-5-9-26-14/h4-9H,3,10H2,1-2H3
InChIKeyOYEULSOHYMWZHX-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.37
Rot. Bonds6

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

ethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate (PubChem CID 24559261) has the molecular formula C19H16FN3O2S3 and a molecular weight of 433.56 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
PubChem CID24559261
Molecular FormulaC19H16FN3O2S3
Molecular Weight433.56 g/mol
Exact Mass433.04
IUPAC Nameethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C19H16FN3O2S3/c1-3-25-18(24)16-11(15-12(20)6-4-7-13(15)28-16)10-27-19-22-21-17(23(19)2)14-8-5-9-26-14/h4-9H,3,10H2,1-2H3
InChIKeyOYEULSOHYMWZHX-UHFFFAOYSA-N
XLogP5.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate (CID 24559261) is ethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2cccs2)n1C.
What is the InChIKey of ethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is OYEULSOHYMWZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S3/c1-3-25-18(24)16-11(15-12(20)6-4-7-13(15)28-16)10-27-19-22-21-17(23(19)2)14-8-5-9-26-14/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 433.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 24559261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).