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

C25H24N2O6S2 — CID 10529754

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

2-[6-[4-(methoxymethoxy)phenyl]-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 10529754) has the molecular formula C25H24N2O6S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[6-[4-(methoxymethoxy)phenyl]-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[4-(methoxymethoxy)phenyl]-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
• PubChem CID: 10529754
• Molecular Formula: C25H24N2O6S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.11
• IUPAC Name: 2-[6-[4-(methoxymethoxy)phenyl]-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
• SMILES: COCOc1ccc(-c2sc3c(c2C)c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2SC)cc1
• InChI: InChI=1S/C25H24N2O6S2/c1-15-21-23(30)26(13-20(28)29)25(31)27(12-17-6-4-5-7-19(17)34-3)24(21)35-22(15)16-8-10-18(11-9-16)33-14-32-2/h4-11H,12-14H2,1-3H3,(H,28,29)
• InChIKey: ZNMIRGIDUITBDR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 99.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(methoxymethoxy)phenyl]-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?

The IUPAC name of 2-[6-[4-(methoxymethoxy)phenyl]-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 10529754) is 2-[6-[4-(methoxymethoxy)phenyl]-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-(methoxymethoxy)phenyl]-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?

The canonical SMILES for 2-[6-[4-(methoxymethoxy)phenyl]-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is COCOc1ccc(-c2sc3c(c2C)c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2SC)cc1.

What is the InChIKey of 2-[6-[4-(methoxymethoxy)phenyl]-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?

The InChIKey is ZNMIRGIDUITBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S2/c1-15-21-23(30)26(13-20(28)29)25(31)27(12-17-6-4-5-7-19(17)34-3)24(21)35-22(15)16-8-10-18(11-9-16)33-14-32-2/h4-11H,12-14H2,1-3H3,(H,28,29).

What are the key properties of 2-[6-[4-(methoxymethoxy)phenyl]-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?

2-[6-[4-(methoxymethoxy)phenyl]-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 512.61 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(methoxymethoxy)phenyl]-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 10529754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).