3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

C25H27N3O6S2 — CID 142161514

About 3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 142161514) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 142161514
• Molecular Formula: C25H27N3O6S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.13
• IUPAC Name: 3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: COc1cccc(CNC(=O)c2cc3c(=O)n(CCS(O)(O)c4ccc(C)cc4)c(=O)n(C)c3s2)c1
• InChI: InChI=1S/C25H27N3O6S2/c1-16-7-9-19(10-8-16)36(32,33)12-11-28-23(30)20-14-21(35-24(20)27(2)25(28)31)22(29)26-15-17-5-4-6-18(13-17)34-3/h4-10,13-14,32-33H,11-12,15H2,1-3H3,(H,26,29)
• InChIKey: FZPSOCTUJMSUMW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 122.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 142161514) is 3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is COc1cccc(CNC(=O)c2cc3c(=O)n(CCS(O)(O)c4ccc(C)cc4)c(=O)n(C)c3s2)c1.

What is the InChIKey of 3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is FZPSOCTUJMSUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-16-7-9-19(10-8-16)36(32,33)12-11-28-23(30)20-14-21(35-24(20)27(2)25(28)31)22(29)26-15-17-5-4-6-18(13-17)34-3/h4-10,13-14,32-33H,11-12,15H2,1-3H3,(H,26,29).

What are the key properties of 3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?

3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 142161514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).