2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C19H21N3OS — CID 40609259

IUPAC2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)C1
InChIInChI=1S/C19H21N3OS/c1-13-6-5-9-22(10-13)11-16-20-18(23)17-15(12-24-19(17)21-16)14-7-3-2-4-8-14/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,20,21,23)/t13-/m1/s1
InChIKeyKDELKZTYFSYDKU-CYBMUJFWSA-N
MW339.46 g/mol
LogP3.88
Rot. Bonds3

About 2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 40609259) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID40609259
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)C1
InChIInChI=1S/C19H21N3OS/c1-13-6-5-9-22(10-13)11-16-20-18(23)17-15(12-24-19(17)21-16)14-7-3-2-4-8-14/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,20,21,23)/t13-/m1/s1
InChIKeyKDELKZTYFSYDKU-CYBMUJFWSA-N
XLogP3.88
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11930085
2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167930175
2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461264
2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110935929
5-phenyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 3951034
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023153
5-(4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017897
2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 167974459
5-(2-fluorophenyl)-2-[(4-methylpiperidin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017893
2-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602625
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2516001
5-(4-methylphenyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2486921

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 40609259) is 2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@@H]1CCCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)C1.
What is the InChIKey of 2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KDELKZTYFSYDKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-13-6-5-9-22(10-13)11-16-20-18(23)17-15(12-24-19(17)21-16)14-7-3-2-4-8-14/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,20,21,23)/t13-/m1/s1.
What are the key properties of 2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 339.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40609259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).