3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C22H27N3O3S — CID 92598192

IUPAC3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCC(O)(Cn3cnc4sc(C)c(C)c4c3=O)CC2)c1
InChIInChI=1S/C22H27N3O3S/c1-15-16(2)29-20-19(15)21(26)25(14-23-20)13-22(27)7-9-24(10-8-22)12-17-5-4-6-18(11-17)28-3/h4-6,11,14,27H,7-10,12-13H2,1-3H3
InChIKeyUUBBTDIZURGHHJ-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.11
Rot. Bonds5

About 3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 92598192) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID92598192
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCC(O)(Cn3cnc4sc(C)c(C)c4c3=O)CC2)c1
InChIInChI=1S/C22H27N3O3S/c1-15-16(2)29-20-19(15)21(26)25(14-23-20)13-22(27)7-9-24(10-8-22)12-17-5-4-6-18(11-17)28-3/h4-6,11,14,27H,7-10,12-13H2,1-3H3
InChIKeyUUBBTDIZURGHHJ-UHFFFAOYSA-N
XLogP3.11
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 92598192) is 3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is COc1cccc(CN2CCC(O)(Cn3cnc4sc(C)c(C)c4c3=O)CC2)c1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is UUBBTDIZURGHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-16(2)29-20-19(15)21(26)25(14-23-20)13-22(27)7-9-24(10-8-22)12-17-5-4-6-18(11-17)28-3/h4-6,11,14,27H,7-10,12-13H2,1-3H3.
What are the key properties of 3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 413.54 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 92598192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).