(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate

C21H22N2O5S — CID 9381021

IUPAC(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
SMILESCCOc1ccccc1CCC(=O)OCc1nc2sc(C(C)=O)c(C)c2c(=O)[nH]1
InChIInChI=1S/C21H22N2O5S/c1-4-27-15-8-6-5-7-14(15)9-10-17(25)28-11-16-22-20(26)18-12(2)19(13(3)24)29-21(18)23-16/h5-8H,4,9-11H2,1-3H3,(H,22,23,26)
InChIKeyDRJMPCNJZXGHMH-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.57
Rot. Bonds8

About (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate

(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate (PubChem CID 9381021) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate.

Molecular Properties

Compound Name(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
PubChem CID9381021
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
SMILESCCOc1ccccc1CCC(=O)OCc1nc2sc(C(C)=O)c(C)c2c(=O)[nH]1
InChIInChI=1S/C21H22N2O5S/c1-4-27-15-8-6-5-7-14(15)9-10-17(25)28-11-16-22-20(26)18-12(2)19(13(3)24)29-21(18)23-16/h5-8H,4,9-11H2,1-3H3,(H,22,23,26)
InChIKeyDRJMPCNJZXGHMH-UHFFFAOYSA-N
XLogP3.57
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 9381019
ethyl 2-[3-(1H-indol-3-yl)propanoyloxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2554630
ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2451370
(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 9473438
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 16571305
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
2-methoxyethyl 2-[(2-fluorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9011503
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868337
ethyl 2-[(2,4-dichlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9013539
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
(2-methoxyphenyl)methyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625370

Frequently Asked Questions

What is the IUPAC name of (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate?
The IUPAC name of (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate (CID 9381021) is (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate.
What is the SMILES notation for (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate?
The canonical SMILES for (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate is CCOc1ccccc1CCC(=O)OCc1nc2sc(C(C)=O)c(C)c2c(=O)[nH]1.
What is the InChIKey of (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate?
The InChIKey is DRJMPCNJZXGHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-4-27-15-8-6-5-7-14(15)9-10-17(25)28-11-16-22-20(26)18-12(2)19(13(3)24)29-21(18)23-16/h5-8H,4,9-11H2,1-3H3,(H,22,23,26).
What are the key properties of (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate?
(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate has a molecular weight of 414.48 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate is sourced from PubChem (CID 9381021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).