(6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C29H24N4O2S — CID 137236239

IUPAC(6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc2ccccc2c1[C@H]1N=c2ccccc2=C2C(=O)NC(SCc3ccc(C)cc3)=NN21
InChIInChI=1S/C29H24N4O2S/c1-18-11-13-19(14-12-18)17-36-29-31-28(34)26-22-9-5-6-10-23(22)30-27(33(26)32-29)25-21-8-4-3-7-20(21)15-16-24(25)35-2/h3-16,27H,17H2,1-2H3,(H,31,32,34)/t27-/m0/s1
InChIKeyDFEGGEPDVRSZTG-MHZLTWQESA-N
MW492.60 g/mol
LogP4.23
Rot. Bonds4

About (6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236239) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is (6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236239
Molecular FormulaC29H24N4O2S
Molecular Weight492.60 g/mol
Exact Mass492.16
IUPAC Name(6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc2ccccc2c1[C@H]1N=c2ccccc2=C2C(=O)NC(SCc3ccc(C)cc3)=NN21
InChIInChI=1S/C29H24N4O2S/c1-18-11-13-19(14-12-18)17-36-29-31-28(34)26-22-9-5-6-10-23(22)30-27(33(26)32-29)25-21-8-4-3-7-20(21)15-16-24(25)35-2/h3-16,27H,17H2,1-2H3,(H,31,32,34)/t27-/m0/s1
InChIKeyDFEGGEPDVRSZTG-MHZLTWQESA-N
XLogP4.23
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236239) is (6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc2ccccc2c1[C@H]1N=c2ccccc2=C2C(=O)NC(SCc3ccc(C)cc3)=NN21.
What is the InChIKey of (6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DFEGGEPDVRSZTG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24N4O2S/c1-18-11-13-19(14-12-18)17-36-29-31-28(34)26-22-9-5-6-10-23(22)30-27(33(26)32-29)25-21-8-4-3-7-20(21)15-16-24(25)35-2/h3-16,27H,17H2,1-2H3,(H,31,32,34)/t27-/m0/s1.
What are the key properties of (6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 492.60 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).