6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C16H12N4O2S2 — CID 2814708

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1csc(-c2nnc3n2N=C(c2ccc4c(c2)OCCO4)CS3)c1
InChIInChI=1S/C16H12N4O2S2/c1-2-14(23-7-1)15-17-18-16-20(15)19-11(9-24-16)10-3-4-12-13(8-10)22-6-5-21-12/h1-4,7-8H,5-6,9H2
InChIKeyAPHIYUOXFVTPRD-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.14
Rot. Bonds2

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 2814708) has the molecular formula C16H12N4O2S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID2814708
Molecular FormulaC16H12N4O2S2
Molecular Weight356.43 g/mol
Exact Mass356.04
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1csc(-c2nnc3n2N=C(c2ccc4c(c2)OCCO4)CS3)c1
InChIInChI=1S/C16H12N4O2S2/c1-2-14(23-7-1)15-17-18-16-20(15)19-11(9-24-16)10-3-4-12-13(8-10)22-6-5-21-12/h1-4,7-8H,5-6,9H2
InChIKeyAPHIYUOXFVTPRD-UHFFFAOYSA-N
XLogP3.14
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 2814708) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is c1csc(-c2nnc3n2N=C(c2ccc4c(c2)OCCO4)CS3)c1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is APHIYUOXFVTPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S2/c1-2-14(23-7-1)15-17-18-16-20(15)19-11(9-24-16)10-3-4-12-13(8-10)22-6-5-21-12/h1-4,7-8H,5-6,9H2.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 356.43 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 2814708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).