3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C24H21N5O3S2 — CID 2396247

IUPAC3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-n1c(SCn2nnc3ccccc3c2=O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H21N5O3S2/c1-13-9-10-19(32-4)18(11-13)29-23(31)20-14(2)15(3)34-21(20)25-24(29)33-12-28-22(30)16-7-5-6-8-17(16)26-27-28/h5-11H,12H2,1-4H3
InChIKeyPONJNCOXIMVWEI-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.24
Rot. Bonds5

About 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 2396247) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID2396247
Molecular FormulaC24H21N5O3S2
Molecular Weight491.60 g/mol
Exact Mass491.11
IUPAC Name3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-n1c(SCn2nnc3ccccc3c2=O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H21N5O3S2/c1-13-9-10-19(32-4)18(11-13)29-23(31)20-14(2)15(3)34-21(20)25-24(29)33-12-28-22(30)16-7-5-6-8-17(16)26-27-28/h5-11H,12H2,1-4H3
InChIKeyPONJNCOXIMVWEI-UHFFFAOYSA-N
XLogP4.24
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2459761
3-cyclopentyl-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2564060
3-(2-methoxy-5-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 9329464
2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2609797
3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 135400018
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2609771
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
CID 2467319
3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5135666
3-(2-methoxy-5-methylphenyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 41479726
3-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 3929114
3-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2115046
5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4568564

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 2396247) is 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is COc1ccc(C)cc1-n1c(SCn2nnc3ccccc3c2=O)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PONJNCOXIMVWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c1-13-9-10-19(32-4)18(11-13)29-23(31)20-14(2)15(3)34-21(20)25-24(29)33-12-28-22(30)16-7-5-6-8-17(16)26-27-28/h5-11H,12H2,1-4H3.
What are the key properties of 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 491.60 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2396247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).