1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C24H24N4O4S — CID 6406741

IUPAC1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H24N4O4S/c1-5-13-33-24-25-22-21(26-27-24)17-9-7-8-10-18(17)28(15(3)29)23(32-22)16-11-12-19(31-6-2)20(14-16)30-4/h5,7-12,14,23H,1,6,13H2,2-4H3/t23-/m0/s1
InChIKeyTXDHEZSMGNAMFC-QHCPKHFHSA-N
MW464.55 g/mol
LogP4.67
Rot. Bonds7

About 1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406741) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6406741
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H24N4O4S/c1-5-13-33-24-25-22-21(26-27-24)17-9-7-8-10-18(17)28(15(3)29)23(32-22)16-11-12-19(31-6-2)20(14-16)30-4/h5,7-12,14,23H,1,6,13H2,2-4H3/t23-/m0/s1
InChIKeyTXDHEZSMGNAMFC-QHCPKHFHSA-N
XLogP4.67
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406741) is 1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(OC)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is TXDHEZSMGNAMFC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-5-13-33-24-25-22-21(26-27-24)17-9-7-8-10-18(17)28(15(3)29)23(32-22)16-11-12-19(31-6-2)20(14-16)30-4/h5,7-12,14,23H,1,6,13H2,2-4H3/t23-/m0/s1.
What are the key properties of 1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 464.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).