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

C17H16FN3O2S2 — CID 24613884

IUPACethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nncn1C1CC1
InChIInChI=1S/C17H16FN3O2S2/c1-2-23-16(22)15-11(14-12(18)4-3-5-13(14)25-15)8-24-17-20-19-9-21(17)10-6-7-10/h3-5,9-10H,2,6-8H2,1H3
InChIKeyNZRLDCXKVJKTIK-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.44
Rot. Bonds6

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

ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 24613884) has the molecular formula C17H16FN3O2S2 and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID24613884
Molecular FormulaC17H16FN3O2S2
Molecular Weight377.47 g/mol
Exact Mass377.07
IUPAC Nameethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nncn1C1CC1
InChIInChI=1S/C17H16FN3O2S2/c1-2-23-16(22)15-11(14-12(18)4-3-5-13(14)25-15)8-24-17-20-19-9-21(17)10-6-7-10/h3-5,9-10H,2,6-8H2,1H3
InChIKeyNZRLDCXKVJKTIK-UHFFFAOYSA-N
XLogP4.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 24613884) is ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1nncn1C1CC1.
What is the InChIKey of ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is NZRLDCXKVJKTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S2/c1-2-23-16(22)15-11(14-12(18)4-3-5-13(14)25-15)8-24-17-20-19-9-21(17)10-6-7-10/h3-5,9-10H,2,6-8H2,1H3.
What are the key properties of ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 24613884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).