[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate

C17H19N3O3S — CID 38483346

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@H]2CCCCN2c2ncccn2)s1
InChIInChI=1S/C17H19N3O3S/c1-12-6-7-15(24-12)14(21)11-23-16(22)13-5-2-3-10-20(13)17-18-8-4-9-19-17/h4,6-9,13H,2-3,5,10-11H2,1H3/t13-/m1/s1
InChIKeyOJYWQBOXEFXRIP-CYBMUJFWSA-N
MW345.42 g/mol
LogP2.63
Rot. Bonds5

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate (PubChem CID 38483346) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate
PubChem CID38483346
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@H]2CCCCN2c2ncccn2)s1
InChIInChI=1S/C17H19N3O3S/c1-12-6-7-15(24-12)14(21)11-23-16(22)13-5-2-3-10-20(13)17-18-8-4-9-19-17/h4,6-9,13H,2-3,5,10-11H2,1H3/t13-/m1/s1
InChIKeyOJYWQBOXEFXRIP-CYBMUJFWSA-N
XLogP2.63
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate (CID 38483346) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate is Cc1ccc(C(=O)COC(=O)[C@H]2CCCCN2c2ncccn2)s1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate?
The InChIKey is OJYWQBOXEFXRIP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12-6-7-15(24-12)14(21)11-23-16(22)13-5-2-3-10-20(13)17-18-8-4-9-19-17/h4,6-9,13H,2-3,5,10-11H2,1H3/t13-/m1/s1.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate is sourced from PubChem (CID 38483346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).