2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H20ClN3O5S — CID 16554160

IUPAC2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2nc(/C(Cl)=C/c3ccc(NC(C)=O)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H20ClN3O5S/c1-11-16-19(27)24-18(25-20(16)31-17(11)21(28)30-9-8-29-3)15(22)10-13-4-6-14(7-5-13)23-12(2)26/h4-7,10H,8-9H2,1-3H3,(H,23,26)(H,24,25,27)/b15-10-
InChIKeyYGBQSNUAFDKCTO-GDNBJRDFSA-N
MW461.93 g/mol
LogP3.79
Rot. Bonds7

About 2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 16554160) has the molecular formula C21H20ClN3O5S and a molecular weight of 461.93 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID16554160
Molecular FormulaC21H20ClN3O5S
Molecular Weight461.93 g/mol
Exact Mass461.08
IUPAC Name2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2nc(/C(Cl)=C/c3ccc(NC(C)=O)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H20ClN3O5S/c1-11-16-19(27)24-18(25-20(16)31-17(11)21(28)30-9-8-29-3)15(22)10-13-4-6-14(7-5-13)23-12(2)26/h4-7,10H,8-9H2,1-3H3,(H,23,26)(H,24,25,27)/b15-10-
InChIKeyYGBQSNUAFDKCTO-GDNBJRDFSA-N
XLogP3.79
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate 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

2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 34427285
ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555304
ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555303
ethyl 2-[(Z)-1-chloro-2-(2-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18226997
ethyl (Z)-3-(4-acetamidophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enoate
CID 8601955
2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
ethyl 2-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555315
methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555448
2-methoxyethyl 5-methyl-4-oxo-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888962
ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 35785433
[2-(4-ethylanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625490
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625523

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 16554160) is 2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2nc(/C(Cl)=C/c3ccc(NC(C)=O)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YGBQSNUAFDKCTO-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H20ClN3O5S/c1-11-16-19(27)24-18(25-20(16)31-17(11)21(28)30-9-8-29-3)15(22)10-13-4-6-14(7-5-13)23-12(2)26/h4-7,10H,8-9H2,1-3H3,(H,23,26)(H,24,25,27)/b15-10-.
What are the key properties of 2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 461.93 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 16554160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).