2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C21H24FN3O2S2 — CID 2052847

IUPAC2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC[C@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2
InChIInChI=1S/C21H24FN3O2S2/c1-2-15-5-3-4-11-24(15)18(26)13-29-21-23-17-10-12-28-19(17)20(27)25(21)16-8-6-14(22)7-9-16/h6-9,15H,2-5,10-13H2,1H3/t15-/m0/s1
InChIKeyBGAPBUZLYPCUPX-HNNXBMFYSA-N
MW433.57 g/mol
LogP3.90
Rot. Bonds5

About 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2052847) has the molecular formula C21H24FN3O2S2 and a molecular weight of 433.57 g/mol. Its IUPAC name is 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2052847
Molecular FormulaC21H24FN3O2S2
Molecular Weight433.57 g/mol
Exact Mass433.13
IUPAC Name2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC[C@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2
InChIInChI=1S/C21H24FN3O2S2/c1-2-15-5-3-4-11-24(15)18(26)13-29-21-23-17-10-12-28-19(17)20(27)25(21)16-8-6-14(22)7-9-16/h6-9,15H,2-5,10-13H2,1H3/t15-/m0/s1
InChIKeyBGAPBUZLYPCUPX-HNNXBMFYSA-N
XLogP3.90
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4154408
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4534271
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4144070
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563155
N-(4-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155183
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2155387
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052849
N-(3,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155384
N-(4-bromophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2058808
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 112776813
N-(2,4-dimethoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3239306
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 756739

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2052847) is 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC[C@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2.
What is the InChIKey of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is BGAPBUZLYPCUPX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24FN3O2S2/c1-2-15-5-3-4-11-24(15)18(26)13-29-21-23-17-10-12-28-19(17)20(27)25(21)16-8-6-14(22)7-9-16/h6-9,15H,2-5,10-13H2,1H3/t15-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 433.57 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2052847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).