5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C20H20N2O3S2 — CID 39964266

IUPAC5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(-n2c(S[C@H]3C[C@@H](C)OC3=O)nc3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C20H20N2O3S2/c1-10-6-5-7-14(8-10)22-18(23)16-12(3)13(4)26-17(16)21-20(22)27-15-9-11(2)25-19(15)24/h5-8,11,15H,9H2,1-4H3/t11-,15+/m1/s1
InChIKeyQMYAVJKQLWHBSP-ABAIWWIYSA-N
MW400.53 g/mol
LogP4.17
Rot. Bonds3

About 5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 39964266) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID39964266
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(-n2c(S[C@H]3C[C@@H](C)OC3=O)nc3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C20H20N2O3S2/c1-10-6-5-7-14(8-10)22-18(23)16-12(3)13(4)26-17(16)21-20(22)27-15-9-11(2)25-19(15)24/h5-8,11,15H,9H2,1-4H3/t11-,15+/m1/s1
InChIKeyQMYAVJKQLWHBSP-ABAIWWIYSA-N
XLogP4.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
CID 41367854
2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2553294
5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 930144
3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 24571398
5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126127945
5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 166357784
5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1170083
(12R)-4-(3-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1386411
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 7452853
5-heptylsulfanyl-4-(3-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3369732
2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 4849104

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 39964266) is 5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1cccc(-n2c(S[C@H]3C[C@@H](C)OC3=O)nc3sc(C)c(C)c3c2=O)c1.
What is the InChIKey of 5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QMYAVJKQLWHBSP-ABAIWWIYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-10-6-5-7-14(8-10)22-18(23)16-12(3)13(4)26-17(16)21-20(22)27-15-9-11(2)25-19(15)24/h5-8,11,15H,9H2,1-4H3/t11-,15+/m1/s1.
What are the key properties of 5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 400.53 g/mol, XLogP of 4.17, 3 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,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39964266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).