(6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C31H32Br2N4O3S — CID 137236892

IUPAC(6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc(OC)c(OCc3ccccc3)c(Br)c2Br)C(=O)N1
InChIInChI=1S/C31H32Br2N4O3S/c1-3-4-5-6-12-17-41-31-35-30(38)27-21-15-10-11-16-23(21)34-29(37(27)36-31)22-18-24(39-2)28(26(33)25(22)32)40-19-20-13-8-7-9-14-20/h7-11,13-16,18,29H,3-6,12,17,19H2,1-2H3,(H,35,36,38)/t29-/m0/s1
InChIKeyYROJODOIPPOQQW-LJAQVGFWSA-N
MW700.50 g/mol
LogP6.65
Rot. Bonds11

About (6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236892) has the molecular formula C31H32Br2N4O3S and a molecular weight of 700.50 g/mol. Its IUPAC name is (6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236892
Molecular FormulaC31H32Br2N4O3S
Molecular Weight700.50 g/mol
Exact Mass698.06
IUPAC Name(6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc(OC)c(OCc3ccccc3)c(Br)c2Br)C(=O)N1
InChIInChI=1S/C31H32Br2N4O3S/c1-3-4-5-6-12-17-41-31-35-30(38)27-21-15-10-11-16-23(21)34-29(37(27)36-31)22-18-24(39-2)28(26(33)25(22)32)40-19-20-13-8-7-9-14-20/h7-11,13-16,18,29H,3-6,12,17,19H2,1-2H3,(H,35,36,38)/t29-/m0/s1
InChIKeyYROJODOIPPOQQW-LJAQVGFWSA-N
XLogP6.65
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.50
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236892) is (6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc(OC)c(OCc3ccccc3)c(Br)c2Br)C(=O)N1.
What is the InChIKey of (6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YROJODOIPPOQQW-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H32Br2N4O3S/c1-3-4-5-6-12-17-41-31-35-30(38)27-21-15-10-11-16-23(21)34-29(37(27)36-31)22-18-24(39-2)28(26(33)25(22)32)40-19-20-13-8-7-9-14-20/h7-11,13-16,18,29H,3-6,12,17,19H2,1-2H3,(H,35,36,38)/t29-/m0/s1.
What are the key properties of (6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 700.50 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).