3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C16H23N3O2S2 — CID 4166761

IUPAC3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1CCN(C(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)CC1
InChIInChI=1S/C16H23N3O2S2/c1-10-4-6-19(7-5-10)13(20)9-22-16-17-12-8-11(2)23-14(12)15(21)18(16)3/h10-11H,4-9H2,1-3H3
InChIKeySLQIFNRBXIEPQD-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.17
Rot. Bonds3

About 3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4166761) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4166761
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1CCN(C(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)CC1
InChIInChI=1S/C16H23N3O2S2/c1-10-4-6-19(7-5-10)13(20)9-22-16-17-12-8-11(2)23-14(12)15(21)18(16)3/h10-11H,4-9H2,1-3H3
InChIKeySLQIFNRBXIEPQD-UHFFFAOYSA-N
XLogP2.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4166761) is 3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1CCN(C(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)CC1.
What is the InChIKey of 3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is SLQIFNRBXIEPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-10-4-6-19(7-5-10)13(20)9-22-16-17-12-8-11(2)23-14(12)15(21)18(16)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 353.51 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4166761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).