(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C27H26N4O3S — CID 137236853

IUPAC(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(C)cc4)=NN32)cc1OC
InChIInChI=1S/C27H26N4O3S/c1-4-34-22-14-13-19(15-23(22)33-3)25-28-21-8-6-5-7-20(21)24-26(32)29-27(30-31(24)25)35-16-18-11-9-17(2)10-12-18/h5-15,25H,4,16H2,1-3H3,(H,29,30,32)/t25-/m1/s1
InChIKeySCXFCUDAQIILSR-RUZDIDTESA-N
MW486.60 g/mol
LogP3.48
Rot. Bonds6

About (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236853) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236853
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(C)cc4)=NN32)cc1OC
InChIInChI=1S/C27H26N4O3S/c1-4-34-22-14-13-19(15-23(22)33-3)25-28-21-8-6-5-7-20(21)24-26(32)29-27(30-31(24)25)35-16-18-11-9-17(2)10-12-18/h5-15,25H,4,16H2,1-3H3,(H,29,30,32)/t25-/m1/s1
InChIKeySCXFCUDAQIILSR-RUZDIDTESA-N
XLogP3.48
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236853) is (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(C)cc4)=NN32)cc1OC.
What is the InChIKey of (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is SCXFCUDAQIILSR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-4-34-22-14-13-19(15-23(22)33-3)25-28-21-8-6-5-7-20(21)24-26(32)29-27(30-31(24)25)35-16-18-11-9-17(2)10-12-18/h5-15,25H,4,16H2,1-3H3,(H,29,30,32)/t25-/m1/s1.
What are the key properties of (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 486.60 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).