5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one

C16H20N2O3S2 — CID 7896281

IUPAC5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(S[C@H]3CCOC3=O)n(CC(C)C)c(=O)c2c1C
InChIInChI=1S/C16H20N2O3S2/c1-8(2)7-18-14(19)12-9(3)10(4)22-13(12)17-16(18)23-11-5-6-21-15(11)20/h8,11H,5-7H2,1-4H3/t11-/m0/s1
InChIKeyHUMCRUIQCCMFFT-NSHDSACASA-N
MW352.48 g/mol
LogP3.14
Rot. Bonds4

About 5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7896281) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID7896281
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Name5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(S[C@H]3CCOC3=O)n(CC(C)C)c(=O)c2c1C
InChIInChI=1S/C16H20N2O3S2/c1-8(2)7-18-14(19)12-9(3)10(4)22-13(12)17-16(18)23-11-5-6-21-15(11)20/h8,11H,5-7H2,1-4H3/t11-/m0/s1
InChIKeyHUMCRUIQCCMFFT-NSHDSACASA-N
XLogP3.14
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 784108
5,6-dimethyl-3-(2-methylpropyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2659775
(3S)-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyloxolan-2-one
CID 6599806
(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
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
N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
CID 7896233
11-[[(2S)-oxolan-2-yl]methyl]-10-[(3S)-2-oxooxolan-3-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2561143
(2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 8985992
(3S)-3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2611908
5,6-dimethyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7885970
(7S)-7-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823820
2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2659769

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one (CID 7896281) is 5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(S[C@H]3CCOC3=O)n(CC(C)C)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is HUMCRUIQCCMFFT-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-8(2)7-18-14(19)12-9(3)10(4)22-13(12)17-16(18)23-11-5-6-21-15(11)20/h8,11H,5-7H2,1-4H3/t11-/m0/s1.
What are the key properties of 5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 352.48 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7896281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).