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

C18H19N5O2S2 — CID 2546226

IUPAC3-tert-butyl-7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)N3CCc4ccccc43)nn2c1=O
InChIInChI=1S/C18H19N5O2S2/c1-18(2,3)14-15(25)23-16(20-19-14)27-17(21-23)26-10-13(24)22-9-8-11-6-4-5-7-12(11)22/h4-7H,8-10H2,1-3H3
InChIKeyDXDCNGJFHVIJSC-UHFFFAOYSA-N
MW401.52 g/mol
LogP2.52
Rot. Bonds3

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

3-tert-butyl-7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 2546226) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 3-tert-butyl-7-[2-(2,3-dihydroindol-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-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID2546226
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name3-tert-butyl-7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)N3CCc4ccccc43)nn2c1=O
InChIInChI=1S/C18H19N5O2S2/c1-18(2,3)14-15(25)23-16(20-19-14)27-17(21-23)26-10-13(24)22-9-8-11-6-4-5-7-12(11)22/h4-7H,8-10H2,1-3H3
InChIKeyDXDCNGJFHVIJSC-UHFFFAOYSA-N
XLogP2.52
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-tert-butyl-7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one with MolForge

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Related Compounds

2-[(3-Tert-butyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL)sulfanyl]-N-isopropyl-N-phenylacetamide
CID 659611
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
2-[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3236153
3-ethyl-2-((2-(indolin-1-yl)-2-oxoethyl)thio)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 4094092
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2413171
1-[3-(dimethylamino)-4aH-[1,3,4]thiadiazino[6,5-b]indol-5-yl]ethanone
CID 384013
3-Tert-butyl-7-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 4881226
2-(5-Hydroxy-6-methyl-[1,2,4]triazin-3-ylsulfanyl)-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 135427761
7-[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197224
3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 16302485
2-((2-(indolin-1-yl)-2-oxoethyl)thio)-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
CID 4277778
4-amino-3-((2-(indolin-1-yl)-2-oxoethyl)thio)-1,2,4-triazin-5(4H)-one
CID 7196712

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[2-(2,3-dihydroindol-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-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 2546226) is 3-tert-butyl-7-[2-(2,3-dihydroindol-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-(2,3-dihydroindol-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-(2,3-dihydroindol-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)N3CCc4ccccc43)nn2c1=O.
What is the InChIKey of 3-tert-butyl-7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is DXDCNGJFHVIJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-18(2,3)14-15(25)23-16(20-19-14)27-17(21-23)26-10-13(24)22-9-8-11-6-4-5-7-12(11)22/h4-7H,8-10H2,1-3H3.
What are the key properties of 3-tert-butyl-7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-tert-butyl-7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 401.52 g/mol, XLogP of 2.52, 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-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 2546226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).