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

C23H17N5O2S2 — CID 2402197

IUPAC2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C23H17N5O2S2/c1-2-12-27-22(30)19-17(15-8-4-3-5-9-15)13-31-20(19)24-23(27)32-14-28-21(29)16-10-6-7-11-18(16)25-26-28/h2-11,13H,1,12,14H2
InChIKeyCPFRWXYJTPTSBF-UHFFFAOYSA-N
MW459.56 g/mol
LogP4.17
Rot. Bonds6

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

2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2402197) has the molecular formula C23H17N5O2S2 and a molecular weight of 459.56 g/mol. Its IUPAC name is 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID2402197
Molecular FormulaC23H17N5O2S2
Molecular Weight459.56 g/mol
Exact Mass459.08
IUPAC Name2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C23H17N5O2S2/c1-2-12-27-22(30)19-17(15-8-4-3-5-9-15)13-31-20(19)24-23(27)32-14-28-21(29)16-10-6-7-11-18(16)25-26-28/h2-11,13H,1,12,14H2
InChIKeyCPFRWXYJTPTSBF-UHFFFAOYSA-N
XLogP4.17
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914055
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914153
5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 41479953
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 92543869
2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914169
N-(3-methylbutan-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4876394
N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 985293
3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one
CID 36572282
2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914188
5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 24592130
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 40914039

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2402197) is 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CPFRWXYJTPTSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S2/c1-2-12-27-22(30)19-17(15-8-4-3-5-9-15)13-31-20(19)24-23(27)32-14-28-21(29)16-10-6-7-11-18(16)25-26-28/h2-11,13H,1,12,14H2.
What are the key properties of 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 459.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2402197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).