(6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H20N4OS — CID 6406906

IUPAC(6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccccc1)Nc1ccccc1-2
InChIInChI=1S/C21H20N4OS/c1-2-14-27-21-23-20-19(24-25-21)16-10-6-7-11-17(16)22-18(26-20)13-12-15-8-4-3-5-9-15/h3-13,18,22H,2,14H2,1H3/b13-12+/t18-/m0/s1
InChIKeyGCYOEQVFAZJWRG-HHNLSAEISA-N
MW376.49 g/mol
LogP4.88
Rot. Bonds5

About (6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6406906) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is (6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6406906
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name(6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccccc1)Nc1ccccc1-2
InChIInChI=1S/C21H20N4OS/c1-2-14-27-21-23-20-19(24-25-21)16-10-6-7-11-17(16)22-18(26-20)13-12-15-8-4-3-5-9-15/h3-13,18,22H,2,14H2,1H3/b13-12+/t18-/m0/s1
InChIKeyGCYOEQVFAZJWRG-HHNLSAEISA-N
XLogP4.88
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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

Analyze (6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6406906) is (6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccccc1)Nc1ccccc1-2.
What is the InChIKey of (6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is GCYOEQVFAZJWRG-HHNLSAEISA-N. The full InChI is InChI=1S/C21H20N4OS/c1-2-14-27-21-23-20-19(24-25-21)16-10-6-7-11-17(16)22-18(26-20)13-12-15-8-4-3-5-9-15/h3-13,18,22H,2,14H2,1H3/b13-12+/t18-/m0/s1.
What are the key properties of (6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-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, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6406906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).