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

C17H25N3O2S2 — CID 4615951

IUPAC3-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C17H25N3O2S2/c1-4-20-16(22)15-13(9-12(3)24-15)18-17(20)23-10-14(21)19-7-5-11(2)6-8-19/h11-12H,4-10H2,1-3H3
InChIKeyJPPBFRWBBBWKEK-UHFFFAOYSA-N
MW367.54 g/mol
LogP2.65
Rot. Bonds4

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

3-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4615951) has the molecular formula C17H25N3O2S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 3-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4615951
Molecular FormulaC17H25N3O2S2
Molecular Weight367.54 g/mol
Exact Mass367.14
IUPAC Name3-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C17H25N3O2S2/c1-4-20-16(22)15-13(9-12(3)24-15)18-17(20)23-10-14(21)19-7-5-11(2)6-8-19/h11-12H,4-10H2,1-3H3
InChIKeyJPPBFRWBBBWKEK-UHFFFAOYSA-N
XLogP2.65
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4615951) is 3-ethyl-6-methyl-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-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SC(C)C2.
What is the InChIKey of 3-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is JPPBFRWBBBWKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S2/c1-4-20-16(22)15-13(9-12(3)24-15)18-17(20)23-10-14(21)19-7-5-11(2)6-8-19/h11-12H,4-10H2,1-3H3.
What are the key properties of 3-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 367.54 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4615951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).