5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C24H19N5O2S2 — CID 4568564

IUPAC5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C24H19N5O2S2/c1-3-12-28-23(31)20-18(16-10-8-15(2)9-11-16)13-32-21(20)25-24(28)33-14-29-22(30)17-6-4-5-7-19(17)26-27-29/h3-11,13H,1,12,14H2,2H3
InChIKeyPCGWLCZWNHIUQM-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.47
Rot. Bonds6

About 5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 4568564) has the molecular formula C24H19N5O2S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID4568564
Molecular FormulaC24H19N5O2S2
Molecular Weight473.58 g/mol
Exact Mass473.10
IUPAC Name5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C24H19N5O2S2/c1-3-12-28-23(31)20-18(16-10-8-15(2)9-11-16)13-32-21(20)25-24(28)33-14-29-22(30)17-6-4-5-7-19(17)26-27-29/h3-11,13H,1,12,14H2,2H3
InChIKeyPCGWLCZWNHIUQM-UHFFFAOYSA-N
XLogP4.47
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2402197
methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
N-(2-ethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 40883902
2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914188
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4271002
N'-[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]benzohydrazide
CID 3318905
5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 35150549
5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3999789
1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
CID 24576306
methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate
CID 167974925
N-(2,3-dimethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 40883909
N-(2-cyanophenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 4857436

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3ccc(C)cc3)c2c1=O.
What is the InChIKey of 5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is PCGWLCZWNHIUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S2/c1-3-12-28-23(31)20-18(16-10-8-15(2)9-11-16)13-32-21(20)25-24(28)33-14-29-22(30)17-6-4-5-7-19(17)26-27-29/h3-11,13H,1,12,14H2,2H3.
What are the key properties of 5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 473.58 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4568564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).