3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

C22H16N2O4S — CID 8635039

IUPAC3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)c3ccc4c(c3)OCO4)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H16N2O4S/c1-13-19(14-5-3-2-4-6-14)20-21(29-13)23-11-24(22(20)26)10-16(25)15-7-8-17-18(9-15)28-12-27-17/h2-9,11H,10,12H2,1H3
InChIKeyMVRYYEWGGXKAPO-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.05
Rot. Bonds4

About 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 8635039) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID8635039
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)c3ccc4c(c3)OCO4)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H16N2O4S/c1-13-19(14-5-3-2-4-6-14)20-21(29-13)23-11-24(22(20)26)10-16(25)15-7-8-17-18(9-15)28-12-27-17/h2-9,11H,10,12H2,1H3
InChIKeyMVRYYEWGGXKAPO-UHFFFAOYSA-N
XLogP4.05
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456747
6-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23408920
6-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456786
6-[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408472
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193253
N-butyl-N-methyl-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7729459
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 41040685
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 7732059
6-methyl-3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2532899
6-methyl-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2532904
3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 18224925

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 8635039) is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)c3ccc4c(c3)OCO4)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is MVRYYEWGGXKAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-13-19(14-5-3-2-4-6-14)20-21(29-13)23-11-24(22(20)26)10-16(25)15-7-8-17-18(9-15)28-12-27-17/h2-9,11H,10,12H2,1H3.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 404.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8635039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).