2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide

C27H23N3O5S — CID 71263791

About 2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide

2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide (PubChem CID 71263791) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide
• PubChem CID: 71263791
• Molecular Formula: C27H23N3O5S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.14
• IUPAC Name: 2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide
• SMILES: COc1cc(C)ccc1NC(=O)Cn1c(=O)n(Cc2ccccc2O)c(=O)c2sc3ccccc3c21
• InChI: InChI=1S/C27H23N3O5S/c1-16-11-12-19(21(13-16)35-2)28-23(32)15-29-24-18-8-4-6-10-22(18)36-25(24)26(33)30(27(29)34)14-17-7-3-5-9-20(17)31/h3-13,31H,14-15H2,1-2H3,(H,28,32)
• InChIKey: STVDELZRVVRHQU-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 102.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide?

The IUPAC name of 2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide (CID 71263791) is 2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide.

What is the SMILES notation for 2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide?

The canonical SMILES for 2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide is COc1cc(C)ccc1NC(=O)Cn1c(=O)n(Cc2ccccc2O)c(=O)c2sc3ccccc3c21.

What is the InChIKey of 2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide?

The InChIKey is STVDELZRVVRHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S/c1-16-11-12-19(21(13-16)35-2)28-23(32)15-29-24-18-8-4-6-10-22(18)36-25(24)26(33)30(27(29)34)14-17-7-3-5-9-20(17)31/h3-13,31H,14-15H2,1-2H3,(H,28,32).

What are the key properties of 2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide?

2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide has a molecular weight of 501.56 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide is sourced from PubChem (CID 71263791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).