3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

C21H25N3O3S2 — CID 1170085

IUPAC3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCCN3CCOCC3)nc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C21H25N3O3S2/c1-14-15(2)29-19-18(14)20(25)24(16-4-6-17(26-3)7-5-16)21(22-19)28-13-10-23-8-11-27-12-9-23/h4-7H,8-13H2,1-3H3
InChIKeyVALORLIQACPMAZ-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.50
Rot. Bonds6

About 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 1170085) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID1170085
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCCN3CCOCC3)nc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C21H25N3O3S2/c1-14-15(2)29-19-18(14)20(25)24(16-4-6-17(26-3)7-5-16)21(22-19)28-13-10-23-8-11-27-12-9-23/h4-7H,8-13H2,1-3H3
InChIKeyVALORLIQACPMAZ-UHFFFAOYSA-N
XLogP3.50
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1170083
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 126222348
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
4-[2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 1151001
5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 7452853
3-(4-ethylphenyl)-5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1021194
4-[[5,6-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 133408485
2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 3138503
3-(4-chlorophenyl)-5,6-dimethyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 42985401
2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1021192
3-ethyl-6-methyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 19615093
11-(4-methoxyphenyl)-10-(3-methylbutylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1352343

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (CID 1170085) is 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is COc1ccc(-n2c(SCCN3CCOCC3)nc3sc(C)c(C)c3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VALORLIQACPMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-14-15(2)29-19-18(14)20(25)24(16-4-6-17(26-3)7-5-16)21(22-19)28-13-10-23-8-11-27-12-9-23/h4-7H,8-13H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.58 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1170085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).