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

C19H19BrN2O5S — CID 16571339

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H19BrN2O5S/c1-5-26-16-12(20)6-11(7-13(16)25-4)19(24)27-8-14-21-17(23)15-9(2)10(3)28-18(15)22-14/h6-7H,5,8H2,1-4H3,(H,21,22,23)
InChIKeyOCOFXRPRBCBEOY-UHFFFAOYSA-N
MW467.34 g/mol
LogP4.13
Rot. Bonds6

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

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 16571339) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID16571339
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H19BrN2O5S/c1-5-26-16-12(20)6-11(7-13(16)25-4)19(24)27-8-14-21-17(23)15-9(2)10(3)28-18(15)22-14/h6-7H,5,8H2,1-4H3,(H,21,22,23)
InChIKeyOCOFXRPRBCBEOY-UHFFFAOYSA-N
XLogP4.13
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 54.13
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 3-ethoxy-4-propoxybenzoate
CID 16571358
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43235249
(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 3-(2-ethoxyphenyl)propanoate
CID 9381019
(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 3-(4-methoxyphenyl)propanoate
CID 16571305
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55324940

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate (CID 16571339) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is OCOFXRPRBCBEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-5-26-16-12(20)6-11(7-13(16)25-4)19(24)27-8-14-21-17(23)15-9(2)10(3)28-18(15)22-14/h6-7H,5,8H2,1-4H3,(H,21,22,23).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 467.34 g/mol, XLogP of 4.13, 6 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-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 16571339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).