7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one

C26H27N3O4S — CID 149414845

IUPAC7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(COC[C@H]2O[C@@H](c3csc4c(=O)[nH]c(-c5cccnc5)nc34)[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C26H27N3O4S/c1-15-16(2)23(33-21(15)13-32-12-17-6-8-19(31-3)9-7-17)20-14-34-24-22(20)28-25(29-26(24)30)18-5-4-10-27-11-18/h4-11,14-16,21,23H,12-13H2,1-3H3,(H,28,29,30)/t15-,16+,21+,23+/m0/s1
InChIKeyYRYYIWKFHLONMA-RMZUICIMSA-N
MW477.59 g/mol
LogP4.98
Rot. Bonds7

About 7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one

7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 149414845) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID149414845
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(COC[C@H]2O[C@@H](c3csc4c(=O)[nH]c(-c5cccnc5)nc34)[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C26H27N3O4S/c1-15-16(2)23(33-21(15)13-32-12-17-6-8-19(31-3)9-7-17)20-14-34-24-22(20)28-25(29-26(24)30)18-5-4-10-27-11-18/h4-11,14-16,21,23H,12-13H2,1-3H3,(H,28,29,30)/t15-,16+,21+,23+/m0/s1
InChIKeyYRYYIWKFHLONMA-RMZUICIMSA-N
XLogP4.98
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 149414845) is 7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one is COc1ccc(COC[C@H]2O[C@@H](c3csc4c(=O)[nH]c(-c5cccnc5)nc34)[C@H](C)[C@@H]2C)cc1.
What is the InChIKey of 7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YRYYIWKFHLONMA-RMZUICIMSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-15-16(2)23(33-21(15)13-32-12-17-6-8-19(31-3)9-7-17)20-14-34-24-22(20)28-25(29-26(24)30)18-5-4-10-27-11-18/h4-11,14-16,21,23H,12-13H2,1-3H3,(H,28,29,30)/t15-,16+,21+,23+/m0/s1.
What are the key properties of 7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 477.59 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyloxolan-2-yl]-2-pyridin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 149414845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).