6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one

C21H23N3O3S — CID 51582551

IUPAC6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(CC(=O)N4CCC(C)CC4)c(=O)c3s2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-7-9-23(10-8-14)19(25)12-24-13-22-17-11-18(28-20(17)21(24)26)15-3-5-16(27-2)6-4-15/h3-6,11,13-14H,7-10,12H2,1-2H3
InChIKeySSGTXBTTXQCRFU-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.39
Rot. Bonds4

About 6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one

6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 51582551) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID51582551
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(CC(=O)N4CCC(C)CC4)c(=O)c3s2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-7-9-23(10-8-14)19(25)12-24-13-22-17-11-18(28-20(17)21(24)26)15-3-5-16(27-2)6-4-15/h3-6,11,13-14H,7-10,12H2,1-2H3
InChIKeySSGTXBTTXQCRFU-UHFFFAOYSA-N
XLogP3.39
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one (CID 51582551) is 6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2cc3ncn(CC(=O)N4CCC(C)CC4)c(=O)c3s2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is SSGTXBTTXQCRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-7-9-23(10-8-14)19(25)12-24-13-22-17-11-18(28-20(17)21(24)26)15-3-5-16(27-2)6-4-15/h3-6,11,13-14H,7-10,12H2,1-2H3.
What are the key properties of 6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 397.50 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 51582551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).