5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

C21H17N3OS2 — CID 41479953

IUPAC5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2ccccn2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C21H17N3OS2/c1-2-12-24-20(25)18-17(15-8-4-3-5-9-15)14-26-19(18)23-21(24)27-13-16-10-6-7-11-22-16/h2-11,14H,1,12-13H2
InChIKeyWCTGWGSRLNDTIX-UHFFFAOYSA-N
MW391.52 g/mol
LogP5.00
Rot. Bonds6

About 5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 41479953) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID41479953
Molecular FormulaC21H17N3OS2
Molecular Weight391.52 g/mol
Exact Mass391.08
IUPAC Name5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2ccccn2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C21H17N3OS2/c1-2-12-24-20(25)18-17(15-8-4-3-5-9-15)14-26-19(18)23-21(24)27-13-16-10-6-7-11-22-16/h2-11,14H,1,12-13H2
InChIKeyWCTGWGSRLNDTIX-UHFFFAOYSA-N
XLogP5.00
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 24562089
2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914169
2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 25468712
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914153
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914055
5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3349683
5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 35150549
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2402197
2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914188
N-(3-methylbutan-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4876394
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42963782

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (CID 41479953) is 5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2ccccn2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WCTGWGSRLNDTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS2/c1-2-12-24-20(25)18-17(15-8-4-3-5-9-15)14-26-19(18)23-21(24)27-13-16-10-6-7-11-22-16/h2-11,14H,1,12-13H2.
What are the key properties of 5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 391.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 41479953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).