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

C22H22Cl2N2O5S — CID 16555315

IUPACethyl 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
SMILESCCOC(=O)c1sc2nc(/C(Cl)=C/c3cc(Cl)c(OC(C)C)c(OC)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H22Cl2N2O5S/c1-6-30-22(28)18-11(4)16-20(27)25-19(26-21(16)32-18)14(24)8-12-7-13(23)17(31-10(2)3)15(9-12)29-5/h7-10H,6H2,1-5H3,(H,25,26,27)/b14-8-
InChIKeyPLPMXFQENLRRSD-ZSOIEALJSA-N
MW497.40 g/mol
LogP5.66
Rot. Bonds7

About 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

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 (PubChem CID 16555315) has the molecular formula C22H22Cl2N2O5S and a molecular weight of 497.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID16555315
Molecular FormulaC22H22Cl2N2O5S
Molecular Weight497.40 g/mol
Exact Mass496.06
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc2nc(/C(Cl)=C/c3cc(Cl)c(OC(C)C)c(OC)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H22Cl2N2O5S/c1-6-30-22(28)18-11(4)16-20(27)25-19(26-21(16)32-18)14(24)8-12-7-13(23)17(31-10(2)3)15(9-12)29-5/h7-10H,6H2,1-5H3,(H,25,26,27)/b14-8-
InChIKeyPLPMXFQENLRRSD-ZSOIEALJSA-N
XLogP5.66
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555304
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
ethyl 2-[(Z)-1-chloro-2-(2-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18226997
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-[(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
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
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
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-[(2,4-dichlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9013539
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
ethyl 2-[(1S)-1-(4-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7374659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc2nc(/C(Cl)=C/c3cc(Cl)c(OC(C)C)c(OC)c3)[nH]c(=O)c2c1C.
What is the InChIKey of 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?
The InChIKey is PLPMXFQENLRRSD-ZSOIEALJSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5S/c1-6-30-22(28)18-11(4)16-20(27)25-19(26-21(16)32-18)14(24)8-12-7-13(23)17(31-10(2)3)15(9-12)29-5/h7-10H,6H2,1-5H3,(H,25,26,27)/b14-8-.
What are the key properties of 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?
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 has a molecular weight of 497.40 g/mol, XLogP of 5.66, 7 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-chloro-5-methoxy-4-propan-2-yloxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 16555315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).