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

C16H16FN3O2S2 — CID 8988449

IUPACethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nncn1CC
InChIInChI=1S/C16H16FN3O2S2/c1-3-20-9-18-19-16(20)23-8-10-13-11(17)6-5-7-12(13)24-14(10)15(21)22-4-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyKAMHEHMBXMIXCI-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.12
Rot. Bonds6

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

ethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8988449) has the molecular formula C16H16FN3O2S2 and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8988449
Molecular FormulaC16H16FN3O2S2
Molecular Weight365.46 g/mol
Exact Mass365.07
IUPAC Nameethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nncn1CC
InChIInChI=1S/C16H16FN3O2S2/c1-3-20-9-18-19-16(20)23-8-10-13-11(17)6-5-7-12(13)24-14(10)15(21)22-4-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyKAMHEHMBXMIXCI-UHFFFAOYSA-N
XLogP4.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 8988449) is ethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1nncn1CC.
What is the InChIKey of ethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is KAMHEHMBXMIXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S2/c1-3-20-9-18-19-16(20)23-8-10-13-11(17)6-5-7-12(13)24-14(10)15(21)22-4-2/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of ethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8988449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).