1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H17N3OS3 — CID 24579581

IUPAC1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1c(C(=O)CSc2nncn2CCc2cccs2)sc2ccccc12
InChIInChI=1S/C19H17N3OS3/c1-13-15-6-2-3-7-17(15)26-18(13)16(23)11-25-19-21-20-12-22(19)9-8-14-5-4-10-24-14/h2-7,10,12H,8-9,11H2,1H3
InChIKeyGRIFUSAWONGSFG-UHFFFAOYSA-N
MW399.57 g/mol
LogP5.08
Rot. Bonds7

About 1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 24579581) has the molecular formula C19H17N3OS3 and a molecular weight of 399.57 g/mol. Its IUPAC name is 1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID24579581
Molecular FormulaC19H17N3OS3
Molecular Weight399.57 g/mol
Exact Mass399.05
IUPAC Name1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1c(C(=O)CSc2nncn2CCc2cccs2)sc2ccccc12
InChIInChI=1S/C19H17N3OS3/c1-13-15-6-2-3-7-17(15)26-18(13)16(23)11-25-19-21-20-12-22(19)9-8-14-5-4-10-24-14/h2-7,10,12H,8-9,11H2,1H3
InChIKeyGRIFUSAWONGSFG-UHFFFAOYSA-N
XLogP5.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282883
(2S)-2-phenyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42091861
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134010919
1-(1,3-benzodioxol-5-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17437887
ethyl 4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 134010901
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 24522828
N-(2-ethoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51294511
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 111825242
N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 24579555
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 17399832
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010797
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 24524108

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 24579581) is 1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1c(C(=O)CSc2nncn2CCc2cccs2)sc2ccccc12.
What is the InChIKey of 1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GRIFUSAWONGSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS3/c1-13-15-6-2-3-7-17(15)26-18(13)16(23)11-25-19-21-20-12-22(19)9-8-14-5-4-10-24-14/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of 1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 399.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 24579581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).