6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C18H18N4OS2 — CID 15991210

IUPAC6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1sccc1C)Nc1ccccc1-2
InChIInChI=1S/C18H18N4OS2/c1-3-9-25-18-20-16-14(21-22-18)12-6-4-5-7-13(12)19-17(23-16)15-11(2)8-10-24-15/h4-8,10,17,19H,3,9H2,1-2H3
InChIKeyGQBKOHKTSLPFAL-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.91
Rot. Bonds4

About 6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 15991210) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID15991210
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1sccc1C)Nc1ccccc1-2
InChIInChI=1S/C18H18N4OS2/c1-3-9-25-18-20-16-14(21-22-18)12-6-4-5-7-13(12)19-17(23-16)15-11(2)8-10-24-15/h4-8,10,17,19H,3,9H2,1-2H3
InChIKeyGQBKOHKTSLPFAL-UHFFFAOYSA-N
XLogP4.91
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 15991210) is 6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)OC(c1sccc1C)Nc1ccccc1-2.
What is the InChIKey of 6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is GQBKOHKTSLPFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-3-9-25-18-20-16-14(21-22-18)12-6-4-5-7-13(12)19-17(23-16)15-11(2)8-10-24-15/h4-8,10,17,19H,3,9H2,1-2H3.
What are the key properties of 6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 370.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylthiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 15991210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).