formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

C21H25N3O4S — CID 154909364

IUPACformic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=CO.O=c1c2cc(-c3ccccc3)sc2ncn1CC1CCCN(CCO)C1
InChIInChI=1S/C20H23N3O2S.CH2O2/c24-10-9-22-8-4-5-15(12-22)13-23-14-21-19-17(20(23)25)11-18(26-19)16-6-2-1-3-7-16;2-1-3/h1-3,6-7,11,14-15,24H,4-5,8-10,12-13H2;1H,(H,2,3)
InChIKeyWXYPCPYXCXPPHJ-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.53
Rot. Bonds5

About formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 154909364) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Nameformic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID154909364
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nameformic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=CO.O=c1c2cc(-c3ccccc3)sc2ncn1CC1CCCN(CCO)C1
InChIInChI=1S/C20H23N3O2S.CH2O2/c24-10-9-22-8-4-5-15(12-22)13-23-14-21-19-17(20(23)25)11-18(26-19)16-6-2-1-3-7-16;2-1-3/h1-3,6-7,11,14-15,24H,4-5,8-10,12-13H2;1H,(H,2,3)
InChIKeyWXYPCPYXCXPPHJ-UHFFFAOYSA-N
XLogP2.53
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

formic acid;3-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 154908933
2-[(3S)-3-[[5-(2-methylprop-1-enyl)-4-phenylimidazol-1-yl]methyl]piperidin-1-yl]ethanol
CID 95123757
N-cyclopentyl-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630192
N-cycloheptyl-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7886203
3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7886214
3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 948701
7-methyl-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 39796713
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630234
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24561990
3-[(4-methoxyphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 16577259
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 27238858
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 4117193

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 154909364) is formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is O=CO.O=c1c2cc(-c3ccccc3)sc2ncn1CC1CCCN(CCO)C1.
What is the InChIKey of formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WXYPCPYXCXPPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.CH2O2/c24-10-9-22-8-4-5-15(12-22)13-23-14-21-19-17(20(23)25)11-18(26-19)16-6-2-1-3-7-16;2-1-3/h1-3,6-7,11,14-15,24H,4-5,8-10,12-13H2;1H,(H,2,3).
What are the key properties of formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 415.52 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 154909364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).