2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one

C20H29N3O2S2 — CID 42899438

IUPAC2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCn1c(SCC(=O)N2CC(C)CC(C)C2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C20H29N3O2S2/c1-5-7-23-19(25)16-9-15(6-2)27-18(16)21-20(23)26-12-17(24)22-10-13(3)8-14(4)11-22/h9,13-14H,5-8,10-12H2,1-4H3
InChIKeyQOLNTCAGLSDDOQ-UHFFFAOYSA-N
MW407.61 g/mol
LogP4.03
Rot. Bonds6

About 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 42899438) has the molecular formula C20H29N3O2S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID42899438
Molecular FormulaC20H29N3O2S2
Molecular Weight407.61 g/mol
Exact Mass407.17
IUPAC Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCn1c(SCC(=O)N2CC(C)CC(C)C2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C20H29N3O2S2/c1-5-7-23-19(25)16-9-15(6-2)27-18(16)21-20(23)26-12-17(24)22-10-13(3)8-14(4)11-22/h9,13-14H,5-8,10-12H2,1-4H3
InChIKeyQOLNTCAGLSDDOQ-UHFFFAOYSA-N
XLogP4.03
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one (CID 42899438) is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one is CCCn1c(SCC(=O)N2CC(C)CC(C)C2)nc2sc(CC)cc2c1=O.
What is the InChIKey of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is QOLNTCAGLSDDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S2/c1-5-7-23-19(25)16-9-15(6-2)27-18(16)21-20(23)26-12-17(24)22-10-13(3)8-14(4)11-22/h9,13-14H,5-8,10-12H2,1-4H3.
What are the key properties of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one?
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 407.61 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42899438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).