ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate

C19H18Cl2N2O4S — CID 10366008

IUPACethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2c(C)c(C)sc21
InChIInChI=1S/C19H18Cl2N2O4S/c1-4-27-15(24)9-23-18-16(10(2)11(3)28-18)17(25)22(19(23)26)8-12-5-6-13(20)7-14(12)21/h5-7H,4,8-9H2,1-3H3
InChIKeyQMZHOVXOZGLTCX-UHFFFAOYSA-N
MW441.34 g/mol
LogP3.76
Rot. Bonds5

About ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate

ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate (PubChem CID 10366008) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
PubChem CID10366008
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC Nameethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2c(C)c(C)sc21
InChIInChI=1S/C19H18Cl2N2O4S/c1-4-27-15(24)9-23-18-16(10(2)11(3)28-18)17(25)22(19(23)26)8-12-5-6-13(20)7-14(12)21/h5-7H,4,8-9H2,1-3H3
InChIKeyQMZHOVXOZGLTCX-UHFFFAOYSA-N
XLogP3.76
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
CID 10389924
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetate
CID 19838821
ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 15485520
1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 15989060
ethyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 14221219
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
ethyl 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetate
CID 6619883
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
ethyl 2-[6-(4-hydroxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10815122
2-(3-benzyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 12004818
ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate
CID 137368505
ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10840120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate (CID 10366008) is ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate is CCOC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2c(C)c(C)sc21.
What is the InChIKey of ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate?
The InChIKey is QMZHOVXOZGLTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-4-27-15(24)9-23-18-16(10(2)11(3)28-18)17(25)22(19(23)26)8-12-5-6-13(20)7-14(12)21/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate?
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate has a molecular weight of 441.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 10366008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).