5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid

C16H19N3O4S — CID 122119008

IUPAC5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCn2cnc3sccc3c2=O)C1
InChIInChI=1S/C16H19N3O4S/c1-10-6-11(16(22)23)8-19(7-10)13(20)2-4-18-9-17-14-12(15(18)21)3-5-24-14/h3,5,9-11H,2,4,6-8H2,1H3,(H,22,23)
InChIKeyKUEURLNIYXSUNH-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.42
Rot. Bonds4

About 5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid

5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 122119008) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid
PubChem CID122119008
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCn2cnc3sccc3c2=O)C1
InChIInChI=1S/C16H19N3O4S/c1-10-6-11(16(22)23)8-19(7-10)13(20)2-4-18-9-17-14-12(15(18)21)3-5-24-14/h3,5,9-11H,2,4,6-8H2,1H3,(H,22,23)
InChIKeyKUEURLNIYXSUNH-UHFFFAOYSA-N
XLogP1.42
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120952626
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
3-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 36514515
methyl 1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-4-carboxylate
CID 51328494
3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 56811674
3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 39581221
3-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119546689
1-[3-(benzimidazol-1-yl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117922
3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 47017268
3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 38601896
3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 87030109

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid (CID 122119008) is 5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)CCn2cnc3sccc3c2=O)C1.
What is the InChIKey of 5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is KUEURLNIYXSUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-10-6-11(16(22)23)8-19(7-10)13(20)2-4-18-9-17-14-12(15(18)21)3-5-24-14/h3,5,9-11H,2,4,6-8H2,1H3,(H,22,23).
What are the key properties of 5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid?
5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122119008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).