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

C27H28N2O7S — CID 15485520

IUPACethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(C)c(-c3ccc(OC)cc3)sc2n(Cc2ccc(OC)cc2OC)c1=O
InChIInChI=1S/C27H28N2O7S/c1-6-36-22(30)15-28-25(31)23-16(2)24(17-7-10-19(33-3)11-8-17)37-26(23)29(27(28)32)14-18-9-12-20(34-4)13-21(18)35-5/h7-13H,6,14-15H2,1-5H3
InChIKeyUKQONHZRJPKMQB-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.84
Rot. Bonds9

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

ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 15485520) has the molecular formula C27H28N2O7S and a molecular weight of 524.60 g/mol. Its IUPAC name is ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID15485520
Molecular FormulaC27H28N2O7S
Molecular Weight524.60 g/mol
Exact Mass524.16
IUPAC Nameethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(C)c(-c3ccc(OC)cc3)sc2n(Cc2ccc(OC)cc2OC)c1=O
InChIInChI=1S/C27H28N2O7S/c1-6-36-22(30)15-28-25(31)23-16(2)24(17-7-10-19(33-3)11-8-17)37-26(23)29(27(28)32)14-18-9-12-20(34-4)13-21(18)35-5/h7-13H,6,14-15H2,1-5H3
InChIKeyUKQONHZRJPKMQB-UHFFFAOYSA-N
XLogP3.84
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 2-[6-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10815506
ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10840120
ethyl 2-[6-(4-hydroxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10815122
ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate
CID 23282535
2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 10668812
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
CID 10366008
ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912673
ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10508556
1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 10875022
ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride
CID 70020498
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate
CID 10665129

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 15485520) is ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(=O)c2c(C)c(-c3ccc(OC)cc3)sc2n(Cc2ccc(OC)cc2OC)c1=O.
What is the InChIKey of ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is UKQONHZRJPKMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S/c1-6-36-22(30)15-28-25(31)23-16(2)24(17-7-10-19(33-3)11-8-17)37-26(23)29(27(28)32)14-18-9-12-20(34-4)13-21(18)35-5/h7-13H,6,14-15H2,1-5H3.
What are the key properties of ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 524.60 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 15485520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).