3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C22H20N2O2S2 — CID 4301358

IUPAC3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)c3ccccc3)n(Cc3ccccc3)c(=O)c2S1
InChIInChI=1S/C22H20N2O2S2/c1-15-12-18-20(28-15)21(26)24(13-16-8-4-2-5-9-16)22(23-18)27-14-19(25)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3
InChIKeyPMJZLAOJFSSROT-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.30
Rot. Bonds6

About 3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4301358) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4301358
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)c3ccccc3)n(Cc3ccccc3)c(=O)c2S1
InChIInChI=1S/C22H20N2O2S2/c1-15-12-18-20(28-15)21(26)24(13-16-8-4-2-5-9-16)22(23-18)27-14-19(25)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3
InChIKeyPMJZLAOJFSSROT-UHFFFAOYSA-N
XLogP4.30
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4301358) is 3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1Cc2nc(SCC(=O)c3ccccc3)n(Cc3ccccc3)c(=O)c2S1.
What is the InChIKey of 3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is PMJZLAOJFSSROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-15-12-18-20(28-15)21(26)24(13-16-8-4-2-5-9-16)22(23-18)27-14-19(25)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3.
What are the key properties of 3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 408.55 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4301358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).