2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C22H24FN3O2S2 — CID 43032371

IUPAC2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC1CCCCN1C(=O)C(C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C22H24FN3O2S2/c1-3-16-6-4-5-11-26(16)21(28)13(2)30-22-24-19(27)18-17(12-29-20(18)25-22)14-7-9-15(23)10-8-14/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,24,25,27)
InChIKeyAPUPZVOTTYUDOD-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.06
Rot. Bonds5

About 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43032371) has the molecular formula C22H24FN3O2S2 and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43032371
Molecular FormulaC22H24FN3O2S2
Molecular Weight445.59 g/mol
Exact Mass445.13
IUPAC Name2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC1CCCCN1C(=O)C(C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C22H24FN3O2S2/c1-3-16-6-4-5-11-26(16)21(28)13(2)30-22-24-19(27)18-17(12-29-20(18)25-22)14-7-9-15(23)10-8-14/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,24,25,27)
InChIKeyAPUPZVOTTYUDOD-UHFFFAOYSA-N
XLogP5.06
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 154858424
N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24500809
2-[[(2S)-1-[(2S)-2-benzylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25487340
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171564
2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 24500798
1-(2-ethylpiperidin-1-yl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propan-1-one
CID 46545523
(2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7246648
1-(2-ethylpiperidin-1-yl)-2-(2-fluorophenyl)sulfanylpropan-1-one
CID 112778414
butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18224839
5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42890314
(2R)-N-cyclopentyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7247132
ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298610

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 43032371) is 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CCC1CCCCN1C(=O)C(C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is APUPZVOTTYUDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S2/c1-3-16-6-4-5-11-26(16)21(28)13(2)30-22-24-19(27)18-17(12-29-20(18)25-22)14-7-9-15(23)10-8-14/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 445.59 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43032371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).