3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C36H25FN4O5S2 — CID 46374555

About 3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46374555) has the molecular formula C36H25FN4O5S2 and a molecular weight of 676.75 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 46374555
• Molecular Formula: C36H25FN4O5S2
• Molecular Weight: 676.75 g/mol
• Exact Mass: 676.13
• IUPAC Name: 3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: CSc1ccccc1N1C(=O)c2ccc(Oc3ccc(NC(=O)c4sc5ncn(Cc6cccc(F)c6)c(=O)c5c4C)cc3)cc2C1=O
• InChI: InChI=1S/C36H25FN4O5S2/c1-20-30-33(38-19-40(36(30)45)18-21-6-5-7-22(37)16-21)48-31(20)32(42)39-23-10-12-24(13-11-23)46-25-14-15-26-27(17-25)35(44)41(34(26)43)28-8-3-4-9-29(28)47-2/h3-17,19H,18H2,1-2H3,(H,39,42)
• InChIKey: FFTVCLMUQREQSY-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.75
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 46374555) is 3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CSc1ccccc1N1C(=O)c2ccc(Oc3ccc(NC(=O)c4sc5ncn(Cc6cccc(F)c6)c(=O)c5c4C)cc3)cc2C1=O.

What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is FFTVCLMUQREQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25FN4O5S2/c1-20-30-33(38-19-40(36(30)45)18-21-6-5-7-22(37)16-21)48-31(20)32(42)39-23-10-12-24(13-11-23)46-25-14-15-26-27(17-25)35(44)41(34(26)43)28-8-3-4-9-29(28)47-2/h3-17,19H,18H2,1-2H3,(H,39,42).

What are the key properties of 3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 676.75 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46374555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).