(6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C26H24N4O3S — CID 41141089

About (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 41141089) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 41141089
• Molecular Formula: C26H24N4O3S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.16
• IUPAC Name: (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OCc1ccccc1)Nc1ccccc1-2
• InChI: InChI=1S/C26H24N4O3S/c1-3-34-26-28-25-22(29-30-26)18-12-7-8-14-20(18)27-24(33-25)19-13-9-15-21(31-2)23(19)32-16-17-10-5-4-6-11-17/h4-15,24,27H,3,16H2,1-2H3/t24-/m0/s1
• InChIKey: LIJPDGCCDRCFEE-DEOSSOPVSA-N
• XLogP: 5.74
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 41141089) is (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OCc1ccccc1)Nc1ccccc1-2.

What is the InChIKey of (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is LIJPDGCCDRCFEE-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-3-34-26-28-25-22(29-30-26)18-12-7-8-14-20(18)27-24(33-25)19-13-9-15-21(31-2)23(19)32-16-17-10-5-4-6-11-17/h4-15,24,27H,3,16H2,1-2H3/t24-/m0/s1.

What are the key properties of (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 472.57 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 41141089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).