5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H21N3O2S2 — CID 1460248

IUPAC5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC(=O)N3CCC[C@H](C)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H21N3O2S2/c1-9-5-4-6-19(7-9)12(20)8-22-16-17-14(21)13-10(2)11(3)23-15(13)18-16/h9H,4-8H2,1-3H3,(H,17,18,21)/t9-/m0/s1
InChIKeyLBIAYSMCOMQPKN-VIFPVBQESA-N
MW351.50 g/mol
LogP2.95
Rot. Bonds3

About 5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 1460248) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID1460248
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC(=O)N3CCC[C@H](C)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H21N3O2S2/c1-9-5-4-6-19(7-9)12(20)8-22-16-17-14(21)13-10(2)11(3)23-15(13)18-16/h9H,4-8H2,1-3H3,(H,17,18,21)/t9-/m0/s1
InChIKeyLBIAYSMCOMQPKN-VIFPVBQESA-N
XLogP2.95
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 829354
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1460304
cyclohexyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 1460237
7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3153405
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625563
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600347
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 698667
2-(2-aminoethylsulfanyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146468
4,5-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135561781
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 17439366
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7624804
6-methyl-5-[(2S)-2-methylbutyl]-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600497

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 1460248) is 5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCC(=O)N3CCC[C@H](C)C3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LBIAYSMCOMQPKN-VIFPVBQESA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-9-5-4-6-19(7-9)12(20)8-22-16-17-14(21)13-10(2)11(3)23-15(13)18-16/h9H,4-8H2,1-3H3,(H,17,18,21)/t9-/m0/s1.
What are the key properties of 5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 351.50 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1460248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).