(6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H20N4OS — CID 6402901

IUPAC(6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2
InChIInChI=1S/C21H20N4OS/c1-3-27-21-23-20-18(24-25-21)16-11-7-8-12-17(16)22-19(26-20)14(2)13-15-9-5-4-6-10-15/h4-13,19,22H,3H2,1-2H3/b14-13+/t19-/m0/s1
InChIKeyYWNVGUUTGTWJPW-KQDNUWKFSA-N
MW376.49 g/mol
LogP4.88
Rot. Bonds4

About (6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6402901) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is (6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6402901
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name(6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2
InChIInChI=1S/C21H20N4OS/c1-3-27-21-23-20-18(24-25-21)16-11-7-8-12-17(16)22-19(26-20)14(2)13-15-9-5-4-6-10-15/h4-13,19,22H,3H2,1-2H3/b14-13+/t19-/m0/s1
InChIKeyYWNVGUUTGTWJPW-KQDNUWKFSA-N
XLogP4.88
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6402901) is (6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2.
What is the InChIKey of (6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is YWNVGUUTGTWJPW-KQDNUWKFSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-3-27-21-23-20-18(24-25-21)16-11-7-8-12-17(16)22-19(26-20)14(2)13-15-9-5-4-6-10-15/h4-13,19,22H,3H2,1-2H3/b14-13+/t19-/m0/s1.
What are the key properties of (6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 376.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6402901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).