1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate

C15H21N3O4S2 — CID 169155125

IUPAC1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1csc2c(=O)n(C)c(N3CCCCC3)nc12
InChIInChI=1S/C15H21N3O4S2/c1-10(22-24(3,20)21)11-9-23-13-12(11)16-15(17(2)14(13)19)18-7-5-4-6-8-18/h9-10H,4-8H2,1-3H3
InChIKeyLMXRUCSEAWZXFR-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.02
Rot. Bonds4

About 1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate

1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate (PubChem CID 169155125) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate
PubChem CID169155125
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Name1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1csc2c(=O)n(C)c(N3CCCCC3)nc12
InChIInChI=1S/C15H21N3O4S2/c1-10(22-24(3,20)21)11-9-23-13-12(11)16-15(17(2)14(13)19)18-7-5-4-6-8-18/h9-10H,4-8H2,1-3H3
InChIKeyLMXRUCSEAWZXFR-UHFFFAOYSA-N
XLogP2.02
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate?
The IUPAC name of 1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate (CID 169155125) is 1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate.
What is the SMILES notation for 1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate?
The canonical SMILES for 1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1csc2c(=O)n(C)c(N3CCCCC3)nc12.
What is the InChIKey of 1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate?
The InChIKey is LMXRUCSEAWZXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-10(22-24(3,20)21)11-9-23-13-12(11)16-15(17(2)14(13)19)18-7-5-4-6-8-18/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate?
1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate has a molecular weight of 371.48 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate is sourced from PubChem (CID 169155125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).