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

C20H18FN3O2S3 — CID 24579539

IUPACethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nncn1CCc1cccs1
InChIInChI=1S/C20H18FN3O2S3/c1-2-26-19(25)18-14(17-15(21)6-3-7-16(17)29-18)11-28-20-23-22-12-24(20)9-8-13-5-4-10-27-13/h3-7,10,12H,2,8-9,11H2,1H3
InChIKeyPBXPSTCPFQYFAP-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.41
Rot. Bonds8

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

ethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate (PubChem CID 24579539) has the molecular formula C20H18FN3O2S3 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
PubChem CID24579539
Molecular FormulaC20H18FN3O2S3
Molecular Weight447.58 g/mol
Exact Mass447.05
IUPAC Nameethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nncn1CCc1cccs1
InChIInChI=1S/C20H18FN3O2S3/c1-2-26-19(25)18-14(17-15(21)6-3-7-16(17)29-18)11-28-20-23-22-12-24(20)9-8-13-5-4-10-27-13/h3-7,10,12H,2,8-9,11H2,1H3
InChIKeyPBXPSTCPFQYFAP-UHFFFAOYSA-N
XLogP5.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate (CID 24579539) is ethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1nncn1CCc1cccs1.
What is the InChIKey of ethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is PBXPSTCPFQYFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S3/c1-2-26-19(25)18-14(17-15(21)6-3-7-16(17)29-18)11-28-20-23-22-12-24(20)9-8-13-5-4-10-27-13/h3-7,10,12H,2,8-9,11H2,1H3.
What are the key properties of ethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 5.41, 8 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-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 24579539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).