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

C21H22Cl2N2O4S — CID 10389924

IUPACethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2cc(C(C)(C)C)sc21
InChIInChI=1S/C21H22Cl2N2O4S/c1-5-29-17(26)11-25-19-14(9-16(30-19)21(2,3)4)18(27)24(20(25)28)10-12-6-7-13(22)8-15(12)23/h6-9H,5,10-11H2,1-4H3
InChIKeyIHLKLANEVDHREY-UHFFFAOYSA-N
MW469.39 g/mol
LogP4.44
Rot. Bonds5

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

ethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate (PubChem CID 10389924) has the molecular formula C21H22Cl2N2O4S and a molecular weight of 469.39 g/mol. Its IUPAC name is ethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
PubChem CID10389924
Molecular FormulaC21H22Cl2N2O4S
Molecular Weight469.39 g/mol
Exact Mass468.07
IUPAC Nameethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2cc(C(C)(C)C)sc21
InChIInChI=1S/C21H22Cl2N2O4S/c1-5-29-17(26)11-25-19-14(9-16(30-19)21(2,3)4)18(27)24(20(25)28)10-12-6-7-13(22)8-15(12)23/h6-9H,5,10-11H2,1-4H3
InChIKeyIHLKLANEVDHREY-UHFFFAOYSA-N
XLogP4.44
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
CID 10366008
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetate
CID 19838821
ethyl 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetate
CID 6619883
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-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
ethyl 2-[3-(naphthalen-1-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 14423769
ethyl 2-[4-[(2,4-dichlorophenyl)methyl]-3-(ethylcarbamoyl)-2-oxoimidazol-1-yl]acetate
CID 137368505
1-[(2,4-dichlorophenyl)methyl]-N-ethoxy-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17459649
5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116571231
6-amino-3,5-bis[(2,4-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 154172367
ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate
CID 46652645

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate (CID 10389924) is ethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate is CCOC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2cc(C(C)(C)C)sc21.
What is the InChIKey of ethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate?
The InChIKey is IHLKLANEVDHREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4S/c1-5-29-17(26)11-25-19-14(9-16(30-19)21(2,3)4)18(27)24(20(25)28)10-12-6-7-13(22)8-15(12)23/h6-9H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate?
ethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate has a molecular weight of 469.39 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-tert-butyl-3-[(2,4-dichlorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 10389924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).