ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate

C14H12FN3O2S2 — CID 7700775

IUPACethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1ncn[nH]1
InChIInChI=1S/C14H12FN3O2S2/c1-2-20-13(19)12-8(6-21-14-16-7-17-18-14)11-9(15)4-3-5-10(11)22-12/h3-5,7H,2,6H2,1H3,(H,16,17,18)
InChIKeyQRFWOFNAAWRMOB-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.63
Rot. Bonds5

About ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate (PubChem CID 7700775) has the molecular formula C14H12FN3O2S2 and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate
PubChem CID7700775
Molecular FormulaC14H12FN3O2S2
Molecular Weight337.40 g/mol
Exact Mass337.04
IUPAC Nameethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1ncn[nH]1
InChIInChI=1S/C14H12FN3O2S2/c1-2-20-13(19)12-8(6-21-14-16-7-17-18-14)11-9(15)4-3-5-10(11)22-12/h3-5,7H,2,6H2,1H3,(H,16,17,18)
InChIKeyQRFWOFNAAWRMOB-UHFFFAOYSA-N
XLogP3.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate (CID 7700775) is ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1ncn[nH]1.
What is the InChIKey of ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is QRFWOFNAAWRMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S2/c1-2-20-13(19)12-8(6-21-14-16-7-17-18-14)11-9(15)4-3-5-10(11)22-12/h3-5,7H,2,6H2,1H3,(H,16,17,18).
What are the key properties of ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7700775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).