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

C28H21FN4O2S — CID 137236531

IUPAC(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c2ccccc12
InChIInChI=1S/C28H21FN4O2S/c1-35-24-15-14-20(18-9-3-4-10-19(18)24)26-30-23-13-7-5-11-21(23)25-27(34)31-28(32-33(25)26)36-16-17-8-2-6-12-22(17)29/h2-15,26H,16H2,1H3,(H,31,32,34)/t26-/m0/s1
InChIKeyPIBYVQBSKOQSJO-SANMLTNESA-N
MW496.57 g/mol
LogP4.06
Rot. Bonds4

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

(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236531) has the molecular formula C28H21FN4O2S and a molecular weight of 496.57 g/mol. Its IUPAC name is (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236531
Molecular FormulaC28H21FN4O2S
Molecular Weight496.57 g/mol
Exact Mass496.14
IUPAC Name(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c2ccccc12
InChIInChI=1S/C28H21FN4O2S/c1-35-24-15-14-20(18-9-3-4-10-19(18)24)26-30-23-13-7-5-11-21(23)25-27(34)31-28(32-33(25)26)36-16-17-8-2-6-12-22(17)29/h2-15,26H,16H2,1H3,(H,31,32,34)/t26-/m0/s1
InChIKeyPIBYVQBSKOQSJO-SANMLTNESA-N
XLogP4.06
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236275
(6S)-6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236455
(6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235703
(6R)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235704
(6R)-6-[4-(diethylamino)-2-methoxyphenyl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236701
3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940587
(6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237606
3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939532
6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939482
(6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236657
6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940150
(6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235891

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236531) is (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c2ccccc12.
What is the InChIKey of (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is PIBYVQBSKOQSJO-SANMLTNESA-N. The full InChI is InChI=1S/C28H21FN4O2S/c1-35-24-15-14-20(18-9-3-4-10-19(18)24)26-30-23-13-7-5-11-21(23)25-27(34)31-28(32-33(25)26)36-16-17-8-2-6-12-22(17)29/h2-15,26H,16H2,1H3,(H,31,32,34)/t26-/m0/s1.
What are the key properties of (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 496.57 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).