(6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H16N4O2S — CID 6401895

IUPAC(6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccco2)Nc2ccccc2-3)cc1
InChIInChI=1S/C21H16N4O2S/c1-2-7-14(8-3-1)13-28-21-23-20-18(24-25-21)15-9-4-5-10-16(15)22-19(27-20)17-11-6-12-26-17/h1-12,19,22H,13H2/t19-/m0/s1
InChIKeyHFHPROZOMGSVJC-IBGZPJMESA-N
MW388.45 g/mol
LogP4.93
Rot. Bonds4

About (6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6401895) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is (6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6401895
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name(6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccco2)Nc2ccccc2-3)cc1
InChIInChI=1S/C21H16N4O2S/c1-2-7-14(8-3-1)13-28-21-23-20-18(24-25-21)15-9-4-5-10-16(15)22-19(27-20)17-11-6-12-26-17/h1-12,19,22H,13H2/t19-/m0/s1
InChIKeyHFHPROZOMGSVJC-IBGZPJMESA-N
XLogP4.93
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6401895) is (6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is c1ccc(CSc2nnc3c(n2)O[C@@H](c2ccco2)Nc2ccccc2-3)cc1.
What is the InChIKey of (6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is HFHPROZOMGSVJC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-2-7-14(8-3-1)13-28-21-23-20-18(24-25-21)15-9-4-5-10-16(15)22-19(27-20)17-11-6-12-26-17/h1-12,19,22H,13H2/t19-/m0/s1.
What are the key properties of (6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 388.45 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6401895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).