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

C21H21ClN2O6S — CID 16555303

IUPACethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(/C(Cl)=C/c3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H21ClN2O6S/c1-6-30-21(26)17-10(2)15-19(25)23-18(24-20(15)31-17)12(22)7-11-8-13(27-3)16(29-5)14(9-11)28-4/h7-9H,6H2,1-5H3,(H,23,24,25)/b12-7-
InChIKeyGOHANSNVPBZPCA-GHXNOFRVSA-N
MW464.93 g/mol
LogP4.23
Rot. Bonds7

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

ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 16555303) has the molecular formula C21H21ClN2O6S and a molecular weight of 464.93 g/mol. Its IUPAC name is ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID16555303
Molecular FormulaC21H21ClN2O6S
Molecular Weight464.93 g/mol
Exact Mass464.08
IUPAC Nameethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(/C(Cl)=C/c3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H21ClN2O6S/c1-6-30-21(26)17-10(2)15-19(25)23-18(24-20(15)31-17)12(22)7-11-8-13(27-3)16(29-5)14(9-11)28-4/h7-9H,6H2,1-5H3,(H,23,24,25)/b12-7-
InChIKeyGOHANSNVPBZPCA-GHXNOFRVSA-N
XLogP4.23
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)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-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555304
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
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)-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-[(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-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135854648
ethyl 2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4236439
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 16555303) is ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(/C(Cl)=C/c3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GOHANSNVPBZPCA-GHXNOFRVSA-N. The full InChI is InChI=1S/C21H21ClN2O6S/c1-6-30-21(26)17-10(2)15-19(25)23-18(24-20(15)31-17)12(22)7-11-8-13(27-3)16(29-5)14(9-11)28-4/h7-9H,6H2,1-5H3,(H,23,24,25)/b12-7-.
What are the key properties of ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 464.93 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 16555303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).