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

C20H21N3O2S — CID 1078313

IUPAC3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCC1CCN(C(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)CC1
InChIInChI=1S/C20H21N3O2S/c1-14-7-9-22(10-8-14)17(24)11-23-13-21-19-18(20(23)25)16(12-26-19)15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3
InChIKeyJGWKZOALFPYMFP-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.38
Rot. Bonds3

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

3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1078313) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID1078313
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCC1CCN(C(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)CC1
InChIInChI=1S/C20H21N3O2S/c1-14-7-9-22(10-8-14)17(24)11-23-13-21-19-18(20(23)25)16(12-26-19)15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3
InChIKeyJGWKZOALFPYMFP-UHFFFAOYSA-N
XLogP3.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 1078313) is 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one is CC1CCN(C(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)CC1.
What is the InChIKey of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is JGWKZOALFPYMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-7-9-22(10-8-14)17(24)11-23-13-21-19-18(20(23)25)16(12-26-19)15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3.
What are the key properties of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 367.47 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1078313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).