(6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C22H22N4O4S — CID 6408730

IUPAC(6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1OC)Nc1ccccc1-2
InChIInChI=1S/C22H22N4O4S/c1-5-12-31-22-24-21-17(25-26-22)13-8-6-7-9-15(13)23-20(30-21)14-10-11-16(27-2)19(29-4)18(14)28-3/h5-11,20,23H,1,12H2,2-4H3/t20-/m0/s1
InChIKeyBLNPSGBMHPBQLD-FQEVSTJZSA-N
MW438.51 g/mol
LogP4.35
Rot. Bonds7

About (6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408730) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6408730
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name(6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1OC)Nc1ccccc1-2
InChIInChI=1S/C22H22N4O4S/c1-5-12-31-22-24-21-17(25-26-22)13-8-6-7-9-15(13)23-20(30-21)14-10-11-16(27-2)19(29-4)18(14)28-3/h5-11,20,23H,1,12H2,2-4H3/t20-/m0/s1
InChIKeyBLNPSGBMHPBQLD-FQEVSTJZSA-N
XLogP4.35
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-(2,4-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407994
(6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408745
(6R)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407951
6-naphthalen-1-yl-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410249
(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141029
(6S)-3-[(4-methylphenyl)methylsulfanyl]-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141028
(6R)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408704
2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7744781
5-chloro-2-methoxy-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 45037553
5-chloro-2-methoxy-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 26366248
(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405971
6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 45037511

Frequently Asked Questions

What is the IUPAC name of (6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408730) is (6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1OC)Nc1ccccc1-2.
What is the InChIKey of (6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is BLNPSGBMHPBQLD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-5-12-31-22-24-21-17(25-26-22)13-8-6-7-9-15(13)23-20(30-21)14-10-11-16(27-2)19(29-4)18(14)28-3/h5-11,20,23H,1,12H2,2-4H3/t20-/m0/s1.
What are the key properties of (6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 438.51 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).