3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

C16H21N3O2S — CID 47017268

IUPAC3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCC1CCCCN1C(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C16H21N3O2S/c1-2-12-5-3-4-8-19(12)14(20)6-9-18-11-17-15-13(16(18)21)7-10-22-15/h7,10-12H,2-6,8-9H2,1H3
InChIKeyCREKDIWUDSZJAO-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.64
Rot. Bonds4

About 3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 47017268) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID47017268
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCC1CCCCN1C(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C16H21N3O2S/c1-2-12-5-3-4-8-19(12)14(20)6-9-18-11-17-15-13(16(18)21)7-10-22-15/h7,10-12H,2-6,8-9H2,1H3
InChIKeyCREKDIWUDSZJAO-UHFFFAOYSA-N
XLogP2.64
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 61410944
3-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119546689
1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxamide
CID 51075685
3-(3-oxo-3-piperazin-1-ylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 62047764
N-methyl-N-(2-methylcyclohexyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 134020391
3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124698567
5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 122119008
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 94115436
3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 39581221
(3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120952626
(2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136713
3-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95577677

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (CID 47017268) is 3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is CCC1CCCCN1C(=O)CCn1cnc2sccc2c1=O.
What is the InChIKey of 3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CREKDIWUDSZJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-2-12-5-3-4-8-19(12)14(20)6-9-18-11-17-15-13(16(18)21)7-10-22-15/h7,10-12H,2-6,8-9H2,1H3.
What are the key properties of 3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 319.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 47017268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).