3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

C20H23N3O2S2 — CID 78832139

IUPAC3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESCCOc1cc2c(cc1CSc1nncn1CCc1cccs1)OC(C)C2
InChIInChI=1S/C20H23N3O2S2/c1-3-24-18-10-15-9-14(2)25-19(15)11-16(18)12-27-20-22-21-13-23(20)7-6-17-5-4-8-26-17/h4-5,8,10-11,13-14H,3,6-7,9,12H2,1-2H3
InChIKeyGNBVXZCMYYJSGU-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.60
Rot. Bonds8

About 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (PubChem CID 78832139) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
PubChem CID78832139
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESCCOc1cc2c(cc1CSc1nncn1CCc1cccs1)OC(C)C2
InChIInChI=1S/C20H23N3O2S2/c1-3-24-18-10-15-9-14(2)25-19(15)11-16(18)12-27-20-22-21-13-23(20)7-6-17-5-4-8-26-17/h4-5,8,10-11,13-14H,3,6-7,9,12H2,1-2H3
InChIKeyGNBVXZCMYYJSGU-UHFFFAOYSA-N
XLogP4.60
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The IUPAC name of 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (CID 78832139) is 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is CCOc1cc2c(cc1CSc1nncn1CCc1cccs1)OC(C)C2.
What is the InChIKey of 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The InChIKey is GNBVXZCMYYJSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-3-24-18-10-15-9-14(2)25-19(15)11-16(18)12-27-20-22-21-13-23(20)7-6-17-5-4-8-26-17/h4-5,8,10-11,13-14H,3,6-7,9,12H2,1-2H3.
What are the key properties of 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole has a molecular weight of 401.56 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is sourced from PubChem (CID 78832139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).