5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one

C21H31N3O2S2 — CID 30019093

IUPAC5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(S[C@H](C)C(=O)N3CCC(C)CC3)n(CC(C)C)c(=O)c2c1C
InChIInChI=1S/C21H31N3O2S2/c1-12(2)11-24-20(26)17-14(4)15(5)27-18(17)22-21(24)28-16(6)19(25)23-9-7-13(3)8-10-23/h12-13,16H,7-11H2,1-6H3/t16-/m1/s1
InChIKeyOXRPIHUJLCFNDA-MRXNPFEDSA-N
MW421.63 g/mol
LogP4.47
Rot. Bonds5

About 5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 30019093) has the molecular formula C21H31N3O2S2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID30019093
Molecular FormulaC21H31N3O2S2
Molecular Weight421.63 g/mol
Exact Mass421.19
IUPAC Name5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(S[C@H](C)C(=O)N3CCC(C)CC3)n(CC(C)C)c(=O)c2c1C
InChIInChI=1S/C21H31N3O2S2/c1-12(2)11-24-20(26)17-14(4)15(5)27-18(17)22-21(24)28-16(6)19(25)23-9-7-13(3)8-10-23/h12-13,16H,7-11H2,1-6H3/t16-/m1/s1
InChIKeyOXRPIHUJLCFNDA-MRXNPFEDSA-N
XLogP4.47
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51235914
(2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 8986018
(2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 8985992
5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 7896281
(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11914510
N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
CID 7896233
5,6-dimethyl-3-(2-methylpropyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2659775
(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7885914
(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 7362694
3-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7455760
2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 115407865
methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 7885972

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one (CID 30019093) is 5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(S[C@H](C)C(=O)N3CCC(C)CC3)n(CC(C)C)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OXRPIHUJLCFNDA-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N3O2S2/c1-12(2)11-24-20(26)17-14(4)15(5)27-18(17)22-21(24)28-16(6)19(25)23-9-7-13(3)8-10-23/h12-13,16H,7-11H2,1-6H3/t16-/m1/s1.
What are the key properties of 5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 421.63 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30019093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).