ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H19ClN2O5S — CID 16555304

IUPACethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(/C(Cl)=C/c3ccc(OC)c(OC)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H19ClN2O5S/c1-5-28-20(25)16-10(2)15-18(24)22-17(23-19(15)29-16)12(21)8-11-6-7-13(26-3)14(9-11)27-4/h6-9H,5H2,1-4H3,(H,22,23,24)/b12-8-
InChIKeyLLLMBOOELKFBFD-WQLSENKSSA-N
MW434.90 g/mol
LogP4.22
Rot. Bonds6

About ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 16555304) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID16555304
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Nameethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(/C(Cl)=C/c3ccc(OC)c(OC)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H19ClN2O5S/c1-5-28-20(25)16-10(2)15-18(24)22-17(23-19(15)29-16)12(21)8-11-6-7-13(26-3)14(9-11)27-4/h6-9H,5H2,1-4H3,(H,22,23,24)/b12-8-
InChIKeyLLLMBOOELKFBFD-WQLSENKSSA-N
XLogP4.22
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-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

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-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555315
ethyl 2-[(Z)-1-chloro-2-(2-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18226997
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 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16554160
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 3955389
ethyl 2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4236439
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
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-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)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 6254956
[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 ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 16555304) is ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(/C(Cl)=C/c3ccc(OC)c(OC)c3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LLLMBOOELKFBFD-WQLSENKSSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-5-28-20(25)16-10(2)15-18(24)22-17(23-19(15)29-16)12(21)8-11-6-7-13(26-3)14(9-11)27-4/h6-9H,5H2,1-4H3,(H,22,23,24)/b12-8-.
What are the key properties of ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 434.90 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 16555304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).