1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C19H17N3OS2 — CID 1173198

IUPAC1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)c3cccs3)n12
InChIInChI=1S/C19H17N3OS2/c1-11-6-7-12(2)17-14(11)9-13(3)18-20-21-19(22(17)18)25-10-15(23)16-5-4-8-24-16/h4-9H,10H2,1-3H3
InChIKeyGVFXJBQZRGZDPE-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.84
Rot. Bonds4

About 1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 1173198) has the molecular formula C19H17N3OS2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
PubChem CID1173198
Molecular FormulaC19H17N3OS2
Molecular Weight367.50 g/mol
Exact Mass367.08
IUPAC Name1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)c3cccs3)n12
InChIInChI=1S/C19H17N3OS2/c1-11-6-7-12(2)17-14(11)9-13(3)18-20-21-19(22(17)18)25-10-15(23)16-5-4-8-24-16/h4-9H,10H2,1-3H3
InChIKeyGVFXJBQZRGZDPE-UHFFFAOYSA-N
XLogP4.84
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Thiophen-2-yl-2-(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1153357
1-Thiophen-2-yl-2-(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1153539
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-acetamide
CID 1173156
2-[(5-Tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-(thiophen-2-yl)ethanone
CID 4418966
2-((2,5-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)thio)-1-(thiophen-2-yl)ethanone
CID 4601686
1-Phenyl-2-[(5,7,9-trimethyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]ethanone
CID 16015193
1-(4-Methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylthio)ethanone
CID 16015165
1-(4-Fluorophenyl)-2-[(5,7,9-trimethyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]ethanone
CID 16015167
(E)-3-(8-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 155521176
(E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 155539501
1-(3,4-Dimethylphenyl)-2-{[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl}ethan-1-one
CID 972512
2-((5-Methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio)-1-(naphthalen-2-yl)ethanone
CID 1280526

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The IUPAC name of 1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 1173198) is 1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The canonical SMILES for 1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)c3cccs3)n12.
What is the InChIKey of 1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The InChIKey is GVFXJBQZRGZDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS2/c1-11-6-7-12(2)17-14(11)9-13(3)18-20-21-19(22(17)18)25-10-15(23)16-5-4-8-24-16/h4-9H,10H2,1-3H3.
What are the key properties of 1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 367.50 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 1173198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).