1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate

C24H22N2O4S — CID 16522901

IUPAC1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate
SMILESCc1sc2nc(C(C)OC(=O)c3ccccc3OCc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H22N2O4S/c1-14-16(3)31-23-20(14)22(27)25-21(26-23)15(2)30-24(28)18-11-7-8-12-19(18)29-13-17-9-5-4-6-10-17/h4-12,15H,13H2,1-3H3,(H,25,26,27)
InChIKeyNUASKHSSYUFMAM-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.10
Rot. Bonds6

About 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate (PubChem CID 16522901) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate.

Molecular Properties

Compound Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate
PubChem CID16522901
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate
SMILESCc1sc2nc(C(C)OC(=O)c3ccccc3OCc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H22N2O4S/c1-14-16(3)31-23-20(14)22(27)25-21(26-23)15(2)30-24(28)18-11-7-8-12-19(18)29-13-17-9-5-4-6-10-17/h4-12,15H,13H2,1-3H3,(H,25,26,27)
InChIKeyNUASKHSSYUFMAM-UHFFFAOYSA-N
XLogP5.10
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate with MolForge

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Related Compounds

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11925932
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7858097
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
CID 42978553
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate
CID 16796751
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7587342
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate
CID 154863777
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 7762053
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7374633
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate
CID 7530675
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2,5-dimethylbenzoate
CID 16523671
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-methylfuran-3-carboxylate
CID 7530697

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate?
The IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate (CID 16522901) is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate.
What is the SMILES notation for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate?
The canonical SMILES for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate is Cc1sc2nc(C(C)OC(=O)c3ccccc3OCc3ccccc3)[nH]c(=O)c2c1C.
What is the InChIKey of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate?
The InChIKey is NUASKHSSYUFMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-14-16(3)31-23-20(14)22(27)25-21(26-23)15(2)30-24(28)18-11-7-8-12-19(18)29-13-17-9-5-4-6-10-17/h4-12,15H,13H2,1-3H3,(H,25,26,27).
What are the key properties of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate?
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate has a molecular weight of 434.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate is sourced from PubChem (CID 16522901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).