2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H22FN3O2S — CID 16671019

IUPAC2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C3CCCN(C(=O)Cc4cccc(F)c4)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H22FN3O2S/c1-12-13(2)28-21-18(12)20(27)23-19(24-21)15-6-4-8-25(11-15)17(26)10-14-5-3-7-16(22)9-14/h3,5,7,9,15H,4,6,8,10-11H2,1-2H3,(H,23,24,27)
InChIKeyBSDFWEHXZXXINR-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.69
Rot. Bonds3

About 2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 16671019) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID16671019
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C3CCCN(C(=O)Cc4cccc(F)c4)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H22FN3O2S/c1-12-13(2)28-21-18(12)20(27)23-19(24-21)15-6-4-8-25(11-15)17(26)10-14-5-3-7-16(22)9-14/h3,5,7,9,15H,4,6,8,10-11H2,1-2H3,(H,23,24,27)
InChIKeyBSDFWEHXZXXINR-UHFFFAOYSA-N
XLogP3.69
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(3-fluorophenyl)-1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 110103996
2-(3-fluorophenyl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 124998243
6-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-2-one
CID 110115116
1-[3-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113088771
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
CID 7839252
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46952289
2-[[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55805198
2-(4-fluorophenyl)-1-[3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 110249685
2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136816477
2-(3-fluorophenyl)-1-[(3R)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]ethanone
CID 92606292
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144
5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1460248

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 16671019) is 2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C3CCCN(C(=O)Cc4cccc(F)c4)C3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BSDFWEHXZXXINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-12-13(2)28-21-18(12)20(27)23-19(24-21)15-6-4-8-25(11-15)17(26)10-14-5-3-7-16(22)9-14/h3,5,7,9,15H,4,6,8,10-11H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 399.49 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16671019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).