[2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate

C24H23ClN4O4S — CID 6402312

IUPAC[2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
SMILESCCSc1nnc2c(n1)O[C@@H](c1ccc(OC(=O)CC)c(Cl)c1)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C24H23ClN4O4S/c1-4-19(30)29-17-10-8-7-9-15(17)21-22(26-24(28-27-21)34-6-3)33-23(29)14-11-12-18(16(25)13-14)32-20(31)5-2/h7-13,23H,4-6H2,1-3H3/t23-/m0/s1
InChIKeyCCNWXAOXZZIBFW-QHCPKHFHSA-N
MW498.99 g/mol
LogP5.45
Rot. Bonds6

About [2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate

[2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate (PubChem CID 6402312) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is [2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate.

Molecular Properties

Compound Name[2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
PubChem CID6402312
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name[2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
SMILESCCSc1nnc2c(n1)O[C@@H](c1ccc(OC(=O)CC)c(Cl)c1)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C24H23ClN4O4S/c1-4-19(30)29-17-10-8-7-9-15(17)21-22(26-24(28-27-21)34-6-3)33-23(29)14-11-12-18(16(25)13-14)32-20(31)5-2/h7-13,23H,4-6H2,1-3H3/t23-/m0/s1
InChIKeyCCNWXAOXZZIBFW-QHCPKHFHSA-N
XLogP5.45
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?
The IUPAC name of [2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate (CID 6402312) is [2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate.
What is the SMILES notation for [2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?
The canonical SMILES for [2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate is CCSc1nnc2c(n1)O[C@@H](c1ccc(OC(=O)CC)c(Cl)c1)N(C(=O)CC)c1ccccc1-2.
What is the InChIKey of [2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?
The InChIKey is CCNWXAOXZZIBFW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-4-19(30)29-17-10-8-7-9-15(17)21-22(26-24(28-27-21)34-6-3)33-23(29)14-11-12-18(16(25)13-14)32-20(31)5-2/h7-13,23H,4-6H2,1-3H3/t23-/m0/s1.
What are the key properties of [2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?
[2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate has a molecular weight of 498.99 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate is sourced from PubChem (CID 6402312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).