1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C19H17N3OS2 — CID 1153539

IUPAC1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1ccc2cc(C)c3nnc(SCC(=O)c4cccs4)n3c2c1C
InChIInChI=1S/C19H17N3OS2/c1-11-6-7-14-9-12(2)18-20-21-19(22(18)17(14)13(11)3)25-10-15(23)16-5-4-8-24-16/h4-9H,10H2,1-3H3
InChIKeyGYMASLXOEXUMRE-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.84
Rot. Bonds4

About 1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 1153539) has the molecular formula C19H17N3OS2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
PubChem CID1153539
Molecular FormulaC19H17N3OS2
Molecular Weight367.50 g/mol
Exact Mass367.08
IUPAC Name1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1ccc2cc(C)c3nnc(SCC(=O)c4cccs4)n3c2c1C
InChIInChI=1S/C19H17N3OS2/c1-11-6-7-14-9-12(2)18-20-21-19(22(18)17(14)13(11)3)25-10-15(23)16-5-4-8-24-16/h4-9H,10H2,1-3H3
InChIKeyGYMASLXOEXUMRE-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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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The IUPAC name of 1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 1153539) is 1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The canonical SMILES for 1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is Cc1ccc2cc(C)c3nnc(SCC(=O)c4cccs4)n3c2c1C.
What is the InChIKey of 1-thiophen-2-yl-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The InChIKey is GYMASLXOEXUMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS2/c1-11-6-7-14-9-12(2)18-20-21-19(22(18)17(14)13(11)3)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-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
1-thiophen-2-yl-2-[(4,8,9-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-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 1153539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).