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

C20H20N4O4S — CID 137237606

IUPAC(6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SC)=NN32)c(OC)c1OC
InChIInChI=1S/C20H20N4O4S/c1-26-14-10-9-12(16(27-2)17(14)28-3)18-21-13-8-6-5-7-11(13)15-19(25)22-20(29-4)23-24(15)18/h5-10,18H,1-4H3,(H,22,23,25)/t18-/m0/s1
InChIKeyYHMYOZBDQZFXMH-SFHVURJKSA-N
MW412.47 g/mol
LogP1.22
Rot. Bonds4

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

(6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237606) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is (6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237606
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name(6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SC)=NN32)c(OC)c1OC
InChIInChI=1S/C20H20N4O4S/c1-26-14-10-9-12(16(27-2)17(14)28-3)18-21-13-8-6-5-7-11(13)15-19(25)22-20(29-4)23-24(15)18/h5-10,18H,1-4H3,(H,22,23,25)/t18-/m0/s1
InChIKeyYHMYOZBDQZFXMH-SFHVURJKSA-N
XLogP1.22
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(6R)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235704
(6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235703
(6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237536
6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940150
(6S)-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237295
(6R)-3-methylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236177
3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940587
(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
6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940852
3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940919
6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939081
(6S)-6-(4-chlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237183

Frequently Asked Questions

What is the IUPAC name of (6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237606) is (6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SC)=NN32)c(OC)c1OC.
What is the InChIKey of (6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YHMYOZBDQZFXMH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-26-14-10-9-12(16(27-2)17(14)28-3)18-21-13-8-6-5-7-11(13)15-19(25)22-20(29-4)23-24(15)18/h5-10,18H,1-4H3,(H,22,23,25)/t18-/m0/s1.
What are the key properties of (6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 412.47 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).