2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one

C20H17N3OS2 — CID 4591676

IUPAC2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(CSc2nc3ccsc3c(=O)n2Cc2ccccn2)cc1
InChIInChI=1S/C20H17N3OS2/c1-14-5-7-15(8-6-14)13-26-20-22-17-9-11-25-18(17)19(24)23(20)12-16-4-2-3-10-21-16/h2-11H,12-13H2,1H3
InChIKeyHWQZMSDZRRQVFI-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.50
Rot. Bonds5

About 2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one

2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 4591676) has the molecular formula C20H17N3OS2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID4591676
Molecular FormulaC20H17N3OS2
Molecular Weight379.51 g/mol
Exact Mass379.08
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(CSc2nc3ccsc3c(=O)n2Cc2ccccn2)cc1
InChIInChI=1S/C20H17N3OS2/c1-14-5-7-15(8-6-14)13-26-20-22-17-9-11-25-18(17)19(24)23(20)12-16-4-2-3-10-21-16/h2-11H,12-13H2,1H3
InChIKeyHWQZMSDZRRQVFI-UHFFFAOYSA-N
XLogP4.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one (CID 4591676) is 2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one is Cc1ccc(CSc2nc3ccsc3c(=O)n2Cc2ccccn2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HWQZMSDZRRQVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS2/c1-14-5-7-15(8-6-14)13-26-20-22-17-9-11-25-18(17)19(24)23(20)12-16-4-2-3-10-21-16/h2-11H,12-13H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 379.51 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4591676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).