(6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C26H23BrN4O2S — CID 137238073

About (6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137238073) has the molecular formula C26H23BrN4O2S and a molecular weight of 535.47 g/mol. Its IUPAC name is (6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: (6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 137238073
• Molecular Formula: C26H23BrN4O2S
• Molecular Weight: 535.47 g/mol
• Exact Mass: 534.07
• IUPAC Name: (6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: C=CCSC1=NN2[C@@H](c3cc(Br)ccc3OCc3ccccc3)Nc3ccccc3[C@H]2C(=O)N1
• InChI: InChI=1S/C26H23BrN4O2S/c1-2-14-34-26-29-25(32)23-19-10-6-7-11-21(19)28-24(31(23)30-26)20-15-18(27)12-13-22(20)33-16-17-8-4-3-5-9-17/h2-13,15,23-24,28H,1,14,16H2,(H,29,30,32)/t23-,24-/m0/s1
• InChIKey: LOHPJNXATPDFPP-ZEQRLZLVSA-N
• XLogP: 5.82
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The IUPAC name of (6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137238073) is (6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

What is the SMILES notation for (6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The canonical SMILES for (6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2[C@@H](c3cc(Br)ccc3OCc3ccccc3)Nc3ccccc3[C@H]2C(=O)N1.

What is the InChIKey of (6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The InChIKey is LOHPJNXATPDFPP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H23BrN4O2S/c1-2-14-34-26-29-25(32)23-19-10-6-7-11-21(19)28-24(31(23)30-26)20-15-18(27)12-13-22(20)33-16-17-8-4-3-5-9-17/h2-13,15,23-24,28H,1,14,16H2,(H,29,30,32)/t23-,24-/m0/s1.

What are the key properties of (6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

(6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 535.47 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137238073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).