(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate

C21H24N2O5S — CID 16571358

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OCC
InChIInChI=1S/C21H24N2O5S/c1-5-9-27-15-8-7-14(10-16(15)26-6-2)21(25)28-11-17-22-19(24)18-12(3)13(4)29-20(18)23-17/h7-8,10H,5-6,9,11H2,1-4H3,(H,22,23,24)
InChIKeySXZXWHFSNLBULU-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.15
Rot. Bonds8

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate (PubChem CID 16571358) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
PubChem CID16571358
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OCC
InChIInChI=1S/C21H24N2O5S/c1-5-9-27-15-8-7-14(10-16(15)26-6-2)21(25)28-11-17-22-19(24)18-12(3)13(4)29-20(18)23-17/h7-8,10H,5-6,9,11H2,1-4H3,(H,22,23,24)
InChIKeySXZXWHFSNLBULU-UHFFFAOYSA-N
XLogP4.15
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 16571339
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,4-diethoxybenzoate
CID 7956702
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 9381019
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16571328
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-aminoacetate
CID 71305221
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18229742
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16571215
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5024017
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135787520

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate (CID 16571358) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OCC.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate?
The InChIKey is SXZXWHFSNLBULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-5-9-27-15-8-7-14(10-16(15)26-6-2)21(25)28-11-17-22-19(24)18-12(3)13(4)29-20(18)23-17/h7-8,10H,5-6,9,11H2,1-4H3,(H,22,23,24).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate has a molecular weight of 416.50 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 16571358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).