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

C26H27N3O8S3 — CID 10461297

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

2-[5-(methanesulfonamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 10461297) has the molecular formula C26H27N3O8S3 and a molecular weight of 605.72 g/mol. Its IUPAC name is 2-[5-(methanesulfonamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(methanesulfonamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
• PubChem CID: 10461297
• Molecular Formula: C26H27N3O8S3
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.10
• IUPAC Name: 2-[5-(methanesulfonamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
• SMILES: COCOc1ccc(-c2sc3c(c2CNS(C)(=O)=O)c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2SC)cc1
• InChI: InChI=1S/C26H27N3O8S3/c1-36-15-37-18-10-8-16(9-11-18)23-19(12-27-40(3,34)35)22-24(32)28(14-21(30)31)26(33)29(25(22)39-23)13-17-6-4-5-7-20(17)38-2/h4-11,27H,12-15H2,1-3H3,(H,30,31)
• InChIKey: KPIGJSQMPSSGRQ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 145.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-[5-(methanesulfonamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 10461297) is 2-[5-(methanesulfonamidomethyl)-6-[4-(methoxymethoxy)phenyl]-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-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-(methanesulfonamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is COCOc1ccc(-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-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?

The InChIKey is KPIGJSQMPSSGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O8S3/c1-36-15-37-18-10-8-16(9-11-18)23-19(12-27-40(3,34)35)22-24(32)28(14-21(30)31)26(33)29(25(22)39-23)13-17-6-4-5-7-20(17)38-2/h4-11,27H,12-15H2,1-3H3,(H,30,31).

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

2-[5-(methanesulfonamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 605.72 g/mol, XLogP of 2.78, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(methanesulfonamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 10461297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).