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

C21H20N2O3S2 — CID 7207908

IUPAC2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3ccccc3)nc3c(c2=O)SCC3)cc1OC
InChIInChI=1S/C21H20N2O3S2/c1-25-17-9-8-15(12-18(17)26-2)23-20(24)19-16(10-11-27-19)22-21(23)28-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3
InChIKeyVAQUGROWFBJSDY-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.19
Rot. Bonds6

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

2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7207908) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7207908
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3ccccc3)nc3c(c2=O)SCC3)cc1OC
InChIInChI=1S/C21H20N2O3S2/c1-25-17-9-8-15(12-18(17)26-2)23-20(24)19-16(10-11-27-19)22-21(23)28-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3
InChIKeyVAQUGROWFBJSDY-UHFFFAOYSA-N
XLogP4.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-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

3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563290
3-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563287
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-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207905
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563289
2-ethylsulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7507146
2-[(2-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155280
3-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155488
3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563151
N-benzyl-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155269
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 756731
2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3254361

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7207908) is 2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COc1ccc(-n2c(SCc3ccccc3)nc3c(c2=O)SCC3)cc1OC.
What is the InChIKey of 2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is VAQUGROWFBJSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-25-17-9-8-15(12-18(17)26-2)23-20(24)19-16(10-11-27-19)22-21(23)28-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 412.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7207908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).