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

C21H23N3O4S — CID 7636710

IUPAC3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(CC(=O)N4C[C@@H](C)O[C@H](C)C4)c(=O)c3s2)cc1
InChIInChI=1S/C21H23N3O4S/c1-13-9-23(10-14(2)28-13)19(25)11-24-12-22-17-8-18(29-20(17)21(24)26)15-4-6-16(27-3)7-5-15/h4-8,12-14H,9-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyXWEKJCGSCPAFAC-ZIAGYGMSSA-N
MW413.50 g/mol
LogP2.77
Rot. Bonds4

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

3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 7636710) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID7636710
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(CC(=O)N4C[C@@H](C)O[C@H](C)C4)c(=O)c3s2)cc1
InChIInChI=1S/C21H23N3O4S/c1-13-9-23(10-14(2)28-13)19(25)11-24-12-22-17-8-18(29-20(17)21(24)26)15-4-6-16(27-3)7-5-15/h4-8,12-14H,9-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyXWEKJCGSCPAFAC-ZIAGYGMSSA-N
XLogP2.77
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one (CID 7636710) is 3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2cc3ncn(CC(=O)N4C[C@@H](C)O[C@H](C)C4)c(=O)c3s2)cc1.
What is the InChIKey of 3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XWEKJCGSCPAFAC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13-9-23(10-14(2)28-13)19(25)11-24-12-22-17-8-18(29-20(17)21(24)26)15-4-6-16(27-3)7-5-15/h4-8,12-14H,9-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 413.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7636710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).