2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C23H16N6O2S2 — CID 136963146

IUPAC2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(=O)c2ccccc2n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc12
InChIInChI=1S/C23H16N6O2S2/c1-13-6-2-4-8-16(13)28-21(31)14-7-3-5-9-17(14)29-22(28)26-27-23(29)33-12-18-24-15-10-11-32-19(15)20(30)25-18/h2-11H,12H2,1H3,(H,24,25,30)
InChIKeyPBGDUDFTFHAYCW-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.93
Rot. Bonds4

About 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136963146) has the molecular formula C23H16N6O2S2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136963146
Molecular FormulaC23H16N6O2S2
Molecular Weight472.56 g/mol
Exact Mass472.08
IUPAC Name2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(=O)c2ccccc2n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc12
InChIInChI=1S/C23H16N6O2S2/c1-13-6-2-4-8-16(13)28-21(31)14-7-3-5-9-17(14)29-22(28)26-27-23(29)33-12-18-24-15-10-11-32-19(15)20(30)25-18/h2-11H,12H2,1H3,(H,24,25,30)
InChIKeyPBGDUDFTFHAYCW-UHFFFAOYSA-N
XLogP3.93
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135426556
4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 40574532
1-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16542913
4-(2,3-dimethylphenyl)-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 13057740
N-ethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41381394
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40574524
4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38080156
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135697582
1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31197610
N-(2-methylbutan-2-yl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 27939977
2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135714100
4-(2,6-dimethylphenyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55525999

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136963146) is 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc12.
What is the InChIKey of 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is PBGDUDFTFHAYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O2S2/c1-13-6-2-4-8-16(13)28-21(31)14-7-3-5-9-17(14)29-22(28)26-27-23(29)33-12-18-24-15-10-11-32-19(15)20(30)25-18/h2-11H,12H2,1H3,(H,24,25,30).
What are the key properties of 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 472.56 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136963146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).