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

C25H25N3O7S3 — CID 23282524

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

2-[5-(methanesulfonamidomethyl)-6-(4-methoxyphenyl)-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 23282524) has the molecular formula C25H25N3O7S3 and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-[5-(methanesulfonamidomethyl)-6-(4-methoxyphenyl)-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(methanesulfonamidomethyl)-6-(4-methoxyphenyl)-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
• PubChem CID: 23282524
• Molecular Formula: C25H25N3O7S3
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.09
• IUPAC Name: 2-[5-(methanesulfonamidomethyl)-6-(4-methoxyphenyl)-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
• SMILES: COc1ccc(-c2sc3c(c2CNS(C)(=O)=O)c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2SC)cc1
• InChI: InChI=1S/C25H25N3O7S3/c1-35-17-10-8-15(9-11-17)22-18(12-26-38(3,33)34)21-23(31)27(14-20(29)30)25(32)28(24(21)37-22)13-16-6-4-5-7-19(16)36-2/h4-11,26H,12-14H2,1-3H3,(H,29,30)
• InChIKey: GBCBQJJWQFXCOB-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 136.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[5-(methanesulfonamidomethyl)-6-(4-methoxyphenyl)-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 23282524) is 2-[5-(methanesulfonamidomethyl)-6-(4-methoxyphenyl)-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-(methanesulfonamidomethyl)-6-(4-methoxyphenyl)-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-(methanesulfonamidomethyl)-6-(4-methoxyphenyl)-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is COc1ccc(-c2sc3c(c2CNS(C)(=O)=O)c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2SC)cc1.

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

The InChIKey is GBCBQJJWQFXCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O7S3/c1-35-17-10-8-15(9-11-17)22-18(12-26-38(3,33)34)21-23(31)27(14-20(29)30)25(32)28(24(21)37-22)13-16-6-4-5-7-19(16)36-2/h4-11,26H,12-14H2,1-3H3,(H,29,30).

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

2-[5-(methanesulfonamidomethyl)-6-(4-methoxyphenyl)-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 575.69 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(methanesulfonamidomethyl)-6-(4-methoxyphenyl)-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 23282524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).