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

C24H22N2O5S2 — CID 10600841

IUPAC2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCOc1ccc(-c2sc3c(c2C)c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2SC)cc1
InChIInChI=1S/C24H22N2O5S2/c1-14-20-22(29)25(13-19(27)28)24(30)26(12-16-6-4-5-7-18(16)32-3)23(20)33-21(14)15-8-10-17(31-2)11-9-15/h4-11H,12-13H2,1-3H3,(H,27,28)
InChIKeyIMAGHSYMKPRGIV-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.06
Rot. Bonds7

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

2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 10600841) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID10600841
Molecular FormulaC24H22N2O5S2
Molecular Weight482.58 g/mol
Exact Mass482.10
IUPAC Name2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCOc1ccc(-c2sc3c(c2C)c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2SC)cc1
InChIInChI=1S/C24H22N2O5S2/c1-14-20-22(29)25(13-19(27)28)24(30)26(12-16-6-4-5-7-18(16)32-3)23(20)33-21(14)15-8-10-17(31-2)11-9-15/h4-11H,12-13H2,1-3H3,(H,27,28)
InChIKeyIMAGHSYMKPRGIV-UHFFFAOYSA-N
XLogP4.06
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 10600841) is 2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is COc1ccc(-c2sc3c(c2C)c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2SC)cc1.
What is the InChIKey of 2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is IMAGHSYMKPRGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c1-14-20-22(29)25(13-19(27)28)24(30)26(12-16-6-4-5-7-18(16)32-3)23(20)33-21(14)15-8-10-17(31-2)11-9-15/h4-11H,12-13H2,1-3H3,(H,27,28).
What are the key properties of 2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 482.58 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methoxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 10600841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).