1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H18N4OS2 — CID 989299

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(Cc2cccs2)nnc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C18H18N4OS2/c1-21-16(11-14-6-4-10-24-14)19-20-18(21)25-12-17(23)22-9-8-13-5-2-3-7-15(13)22/h2-7,10H,8-9,11-12H2,1H3
InChIKeyYFFOMOAEGYUEOZ-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.15
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 989299) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID989299
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(Cc2cccs2)nnc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C18H18N4OS2/c1-21-16(11-14-6-4-10-24-14)19-20-18(21)25-12-17(23)22-9-8-13-5-2-3-7-15(13)22/h2-7,10H,8-9,11-12H2,1H3
InChIKeyYFFOMOAEGYUEOZ-UHFFFAOYSA-N
XLogP3.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 989299) is 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is YFFOMOAEGYUEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-21-16(11-14-6-4-10-24-14)19-20-18(21)25-12-17(23)22-9-8-13-5-2-3-7-15(13)22/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 370.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 989299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).