2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid

C20H22N2O5S — CID 10668812

IUPAC2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCCCCn1c(=O)n(CC(=O)O)c(=O)c2c(C)c(-c3ccc(OC)cc3)sc21
InChIInChI=1S/C20H22N2O5S/c1-4-5-10-21-19-16(18(25)22(20(21)26)11-15(23)24)12(2)17(28-19)13-6-8-14(27-3)9-7-13/h6-9H,4-5,10-11H2,1-3H3,(H,23,24)
InChIKeySWZYYOZUDFJGAZ-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.09
Rot. Bonds7

About 2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid

2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 10668812) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID10668812
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCCCCn1c(=O)n(CC(=O)O)c(=O)c2c(C)c(-c3ccc(OC)cc3)sc21
InChIInChI=1S/C20H22N2O5S/c1-4-5-10-21-19-16(18(25)22(20(21)26)11-15(23)24)12(2)17(28-19)13-6-8-14(27-3)9-7-13/h6-9H,4-5,10-11H2,1-3H3,(H,23,24)
InChIKeySWZYYOZUDFJGAZ-UHFFFAOYSA-N
XLogP3.09
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 15485520
2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 134570005
ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
CID 145320071
1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 10875022
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
[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
CID 118010974
N-tert-butyl-2-(5,6-dimethyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 141463465
ethyl 2-[6-(4-hydroxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10815122
2-[5,6-dimethyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 15993894
2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide
CID 141463430
ethyl 3-(2-amino-2-oxoethyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 46728534

Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 10668812) is 2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is CCCCn1c(=O)n(CC(=O)O)c(=O)c2c(C)c(-c3ccc(OC)cc3)sc21.
What is the InChIKey of 2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is SWZYYOZUDFJGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-4-5-10-21-19-16(18(25)22(20(21)26)11-15(23)24)12(2)17(28-19)13-6-8-14(27-3)9-7-13/h6-9H,4-5,10-11H2,1-3H3,(H,23,24).
What are the key properties of 2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 402.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 10668812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).