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

C28H27BrN4O3S — CID 137236078

IUPAC(6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)N1
InChIInChI=1S/C28H27BrN4O3S/c1-3-4-14-37-28-31-27(34)24-20-12-8-9-13-22(20)30-26(33(24)32-28)19-15-21(29)25(23(16-19)35-2)36-17-18-10-6-5-7-11-18/h5-13,15-16,26H,3-4,14,17H2,1-2H3,(H,31,32,34)/t26-/m0/s1
InChIKeyKFKCRHARTBBIMW-SANMLTNESA-N
MW579.52 g/mol
LogP4.71
Rot. Bonds8

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

(6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236078) has the molecular formula C28H27BrN4O3S and a molecular weight of 579.52 g/mol. Its IUPAC name is (6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236078
Molecular FormulaC28H27BrN4O3S
Molecular Weight579.52 g/mol
Exact Mass578.10
IUPAC Name(6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)N1
InChIInChI=1S/C28H27BrN4O3S/c1-3-4-14-37-28-31-27(34)24-20-12-8-9-13-22(20)30-26(33(24)32-28)19-15-21(29)25(23(16-19)35-2)36-17-18-10-6-5-7-11-18/h5-13,15-16,26H,3-4,14,17H2,1-2H3,(H,31,32,34)/t26-/m0/s1
InChIKeyKFKCRHARTBBIMW-SANMLTNESA-N
XLogP4.71
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.52
LogP ≤ 54.71
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-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236078) is (6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)N1.
What is the InChIKey of (6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is KFKCRHARTBBIMW-SANMLTNESA-N. The full InChI is InChI=1S/C28H27BrN4O3S/c1-3-4-14-37-28-31-27(34)24-20-12-8-9-13-22(20)30-26(33(24)32-28)19-15-21(29)25(23(16-19)35-2)36-17-18-10-6-5-7-11-18/h5-13,15-16,26H,3-4,14,17H2,1-2H3,(H,31,32,34)/t26-/m0/s1.
What are the key properties of (6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 579.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).