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

C21H18N2O4S — CID 154863777

IUPAC1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate
SMILESCc1sc2nc(C(C)OC(=O)c3ccc(O)c4ccccc34)[nH]c(=O)c2c1C
InChIInChI=1S/C21H18N2O4S/c1-10-12(3)28-20-17(10)19(25)22-18(23-20)11(2)27-21(26)15-8-9-16(24)14-7-5-4-6-13(14)15/h4-9,11,24H,1-3H3,(H,22,23,25)
InChIKeyMIZWJAUNIRHEPS-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.38
Rot. Bonds3

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

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate (PubChem CID 154863777) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate.

Molecular Properties

Compound Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate
PubChem CID154863777
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate
SMILESCc1sc2nc(C(C)OC(=O)c3ccc(O)c4ccccc34)[nH]c(=O)c2c1C
InChIInChI=1S/C21H18N2O4S/c1-10-12(3)28-20-17(10)19(25)22-18(23-20)11(2)27-21(26)15-8-9-16(24)14-7-5-4-6-13(14)15/h4-9,11,24H,1-3H3,(H,22,23,25)
InChIKeyMIZWJAUNIRHEPS-UHFFFAOYSA-N
XLogP4.38
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(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-chlorobenzoate
CID 16539844
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate
CID 7530675
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11925932
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541745
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] 2,4-dichlorobenzoate
CID 7766702
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-methylfuran-3-carboxylate
CID 7530697
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7247441
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2,5-dimethylbenzoate
CID 16523671
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] naphthalene-2-carboxylate
CID 7647988
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl naphthalene-2-carboxylate
CID 16521531

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate?
The IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate (CID 154863777) is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate.
What is the SMILES notation for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate?
The canonical SMILES for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate is Cc1sc2nc(C(C)OC(=O)c3ccc(O)c4ccccc34)[nH]c(=O)c2c1C.
What is the InChIKey of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate?
The InChIKey is MIZWJAUNIRHEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-10-12(3)28-20-17(10)19(25)22-18(23-20)11(2)27-21(26)15-8-9-16(24)14-7-5-4-6-13(14)15/h4-9,11,24H,1-3H3,(H,22,23,25).
What are the key properties of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate?
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 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 4-hydroxynaphthalene-1-carboxylate is sourced from PubChem (CID 154863777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).