3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C22H22N2O3S2 — CID 18563290

IUPAC3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3cccc(C)c3)nc3c(c2=O)SCC3)cc1OC
InChIInChI=1S/C22H22N2O3S2/c1-14-5-4-6-15(11-14)13-29-22-23-17-9-10-28-20(17)21(25)24(22)16-7-8-18(26-2)19(12-16)27-3/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeyQSEVAEAPSVDWMW-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.50
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 18563290) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID18563290
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC Name3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3cccc(C)c3)nc3c(c2=O)SCC3)cc1OC
InChIInChI=1S/C22H22N2O3S2/c1-14-5-4-6-15(11-14)13-29-22-23-17-9-10-28-20(17)21(25)24(22)16-7-8-18(26-2)19(12-16)27-3/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeyQSEVAEAPSVDWMW-UHFFFAOYSA-N
XLogP4.50
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207908
3-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563287
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563289
3-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207905
3-(2-methoxyethyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197631
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 44894329
3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563151
2-ethylsulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7507146
3-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155488
3-(3-methoxyphenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7507145
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 756739
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563191

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 18563290) is 3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COc1ccc(-n2c(SCc3cccc(C)c3)nc3c(c2=O)SCC3)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is QSEVAEAPSVDWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-14-5-4-6-15(11-14)13-29-22-23-17-9-10-28-20(17)21(25)24(22)16-7-8-18(26-2)19(12-16)27-3/h4-8,11-12H,9-10,13H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 426.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 18563290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).