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

C17H25N3O3S2 — CID 22430878

IUPAC3-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SCC2
InChIInChI=1S/C17H25N3O3S2/c1-12-3-6-19(7-4-12)14(21)11-25-17-18-13-5-10-24-15(13)16(22)20(17)8-9-23-2/h12H,3-11H2,1-2H3
InChIKeyVNJCZGSBGHLGNQ-UHFFFAOYSA-N
MW383.54 g/mol
LogP1.89
Rot. Bonds6

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

3-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 22430878) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID22430878
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Name3-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SCC2
InChIInChI=1S/C17H25N3O3S2/c1-12-3-6-19(7-4-12)14(21)11-25-17-18-13-5-10-24-15(13)16(22)20(17)8-9-23-2/h12H,3-11H2,1-2H3
InChIKeyVNJCZGSBGHLGNQ-UHFFFAOYSA-N
XLogP1.89
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 22430904
3-(2-methoxyethyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7475446
2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7332121
3-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 22430777
3-(2-methoxyethyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197631
methyl 2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7197590
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7455931
N-cyclohexyl-2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430860
(6R)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7101189
(6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7101190
3-butyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 3644807
2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 42126723

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 22430878) is 3-(2-methoxyethyl)-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-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COCCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SCC2.
What is the InChIKey of 3-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is VNJCZGSBGHLGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-12-3-6-19(7-4-12)14(21)11-25-17-18-13-5-10-24-15(13)16(22)20(17)8-9-23-2/h12H,3-11H2,1-2H3.
What are the key properties of 3-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 383.54 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 22430878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).