2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C18H19N3O2S — CID 137048523

IUPAC2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1[C@]1(O)CCN(Cc2nc3ccsc3c(=O)[nH]2)C1
InChIInChI=1S/C18H19N3O2S/c1-12-4-2-3-5-13(12)18(23)7-8-21(11-18)10-15-19-14-6-9-24-16(14)17(22)20-15/h2-6,9,23H,7-8,10-11H2,1H3,(H,19,20,22)/t18-/m0/s1
InChIKeyGGKZEPOUIXVKHH-SFHVURJKSA-N
MW341.44 g/mol
LogP2.39
Rot. Bonds3

About 2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137048523) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137048523
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1[C@]1(O)CCN(Cc2nc3ccsc3c(=O)[nH]2)C1
InChIInChI=1S/C18H19N3O2S/c1-12-4-2-3-5-13(12)18(23)7-8-21(11-18)10-15-19-14-6-9-24-16(14)17(22)20-15/h2-6,9,23H,7-8,10-11H2,1H3,(H,19,20,22)/t18-/m0/s1
InChIKeyGGKZEPOUIXVKHH-SFHVURJKSA-N
XLogP2.39
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 157017465
2-[[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136663677
2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869253
2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136907651
2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136545765
2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135625070
2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136997126
2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
2-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136924583
2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135600522

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137048523) is 2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1ccccc1[C@]1(O)CCN(Cc2nc3ccsc3c(=O)[nH]2)C1.
What is the InChIKey of 2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GGKZEPOUIXVKHH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-12-4-2-3-5-13(12)18(23)7-8-21(11-18)10-15-19-14-6-9-24-16(14)17(22)20-15/h2-6,9,23H,7-8,10-11H2,1H3,(H,19,20,22)/t18-/m0/s1.
What are the key properties of 2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 341.44 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137048523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).