3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

C22H18N2O3S — CID 41040685

IUPAC3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(C[C@@H]3COc4ccccc4O3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H18N2O3S/c1-14-19(15-7-3-2-4-8-15)20-21(28-14)23-13-24(22(20)25)11-16-12-26-17-9-5-6-10-18(17)27-16/h2-10,13,16H,11-12H2,1H3/t16-/m1/s1
InChIKeyZHECHCGFNDNPMK-MRXNPFEDSA-N
MW390.46 g/mol
LogP4.27
Rot. Bonds3

About 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 41040685) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID41040685
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(C[C@@H]3COc4ccccc4O3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H18N2O3S/c1-14-19(15-7-3-2-4-8-15)20-21(28-14)23-13-24(22(20)25)11-16-12-26-17-9-5-6-10-18(17)27-16/h2-10,13,16H,11-12H2,1H3/t16-/m1/s1
InChIKeyZHECHCGFNDNPMK-MRXNPFEDSA-N
XLogP4.27
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 8635039
3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 166190217
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 99799766
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methyl-1H-imidazol-2-yl)-4-phenylimidazole
CID 95192237
6-methyl-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2532904
6-methyl-3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2532899
2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
CID 7731798
6-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23408920
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-prop-2-enylacetamide
CID 35792847
[(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747482
5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 41208619
6-methyl-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456771

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 41040685) is 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(C[C@@H]3COc4ccccc4O3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZHECHCGFNDNPMK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-14-19(15-7-3-2-4-8-15)20-21(28-14)23-13-24(22(20)25)11-16-12-26-17-9-5-6-10-18(17)27-16/h2-10,13,16H,11-12H2,1H3/t16-/m1/s1.
What are the key properties of 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 390.46 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 41040685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).