3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C19H21N5O2S2 — CID 2480836

IUPAC3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)N3CCCc4ccccc43)nn2c1=O
InChIInChI=1S/C19H21N5O2S2/c1-19(2,3)15-16(26)24-17(21-20-15)28-18(22-24)27-11-14(25)23-10-6-8-12-7-4-5-9-13(12)23/h4-5,7,9H,6,8,10-11H2,1-3H3
InChIKeyQWNWPEYTWPYOGT-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.91
Rot. Bonds3

About 3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 2480836) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID2480836
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC Name3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)N3CCCc4ccccc43)nn2c1=O
InChIInChI=1S/C19H21N5O2S2/c1-19(2,3)15-16(26)24-17(21-20-15)28-18(22-24)27-11-14(25)23-10-6-8-12-7-4-5-9-13(12)23/h4-5,7,9H,6,8,10-11H2,1-3H3
InChIKeyQWNWPEYTWPYOGT-UHFFFAOYSA-N
XLogP2.91
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 2480836) is 3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2sc(SCC(=O)N3CCCc4ccccc43)nn2c1=O.
What is the InChIKey of 3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is QWNWPEYTWPYOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-19(2,3)15-16(26)24-17(21-20-15)28-18(22-24)27-11-14(25)23-10-6-8-12-7-4-5-9-13(12)23/h4-5,7,9H,6,8,10-11H2,1-3H3.
What are the key properties of 3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 415.54 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 2480836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).