5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C15H16N2O3S2 — CID 784108

IUPAC5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(S[C@H]2CCOC2=O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C15H16N2O3S2/c1-4-6-17-13(18)11-8(2)9(3)21-12(11)16-15(17)22-10-5-7-20-14(10)19/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
InChIKeyUMXXHFUFIJPZSA-JTQLQIEISA-N
MW336.44 g/mol
LogP2.67
Rot. Bonds4

About 5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 784108) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID784108
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(S[C@H]2CCOC2=O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C15H16N2O3S2/c1-4-6-17-13(18)11-8(2)9(3)21-12(11)16-15(17)22-10-5-7-20-14(10)19/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
InChIKeyUMXXHFUFIJPZSA-JTQLQIEISA-N
XLogP2.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 7896281
5,6-dimethyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7885970
5,6-dimethyl-2-methylsulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4049484
2-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 97067184
2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7885921
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2564727
2-[(3R)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407521
(3S)-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyloxolan-2-one
CID 6599806
N-(cyclopropylcarbamoyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7885859
2-(4-hydroxybutylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 110931350
(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7885914
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 982514

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 784108) is 5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(S[C@H]2CCOC2=O)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is UMXXHFUFIJPZSA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-4-6-17-13(18)11-8(2)9(3)21-12(11)16-15(17)22-10-5-7-20-14(10)19/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1.
What are the key properties of 5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 336.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 784108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).