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

C15H11FN4O2S — CID 38991417

IUPACethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1Cn1cnc(C#N)n1
InChIInChI=1S/C15H11FN4O2S/c1-2-22-15(21)14-9(7-20-8-18-12(6-17)19-20)13-10(16)4-3-5-11(13)23-14/h3-5,8H,2,7H2,1H3
InChIKeyQBJNHTPBDFDWKP-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.73
Rot. Bonds4

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

ethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 38991417) has the molecular formula C15H11FN4O2S and a molecular weight of 330.34 g/mol. Its IUPAC name is ethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID38991417
Molecular FormulaC15H11FN4O2S
Molecular Weight330.34 g/mol
Exact Mass330.06
IUPAC Nameethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1Cn1cnc(C#N)n1
InChIInChI=1S/C15H11FN4O2S/c1-2-22-15(21)14-9(7-20-8-18-12(6-17)19-20)13-10(16)4-3-5-11(13)23-14/h3-5,8H,2,7H2,1H3
InChIKeyQBJNHTPBDFDWKP-UHFFFAOYSA-N
XLogP2.73
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

Ethyl 4-fluoro-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
CID 8216815
(1-Propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8626820
Ethyl 4-fluoro-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
CID 18288735
Ethyl 4-fluoro-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
CID 24559261
4-fluoro-3-(methoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 33512486
4-Fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
CID 43154720
Methyl 4-fluoro-3-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylate
CID 53610881
Ethyl 3-[(5-tert-butyltetrazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 56077252
Ethyl 4-fluoro-3-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 60222358
3-[(3-Cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 60709760
4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 71938410
Ethyl 4-fluoro-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]-1-benzothiophene-2-carboxylate
CID 72114096

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 38991417) is ethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1Cn1cnc(C#N)n1.
What is the InChIKey of ethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is QBJNHTPBDFDWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2S/c1-2-22-15(21)14-9(7-20-8-18-12(6-17)19-20)13-10(16)4-3-5-11(13)23-14/h3-5,8H,2,7H2,1H3.
What are the key properties of ethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 38991417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).