1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C26H25N3O3S2 — CID 27958065

About 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 27958065) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
• PubChem CID: 27958065
• Molecular Formula: C26H25N3O3S2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.13
• IUPAC Name: 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
• SMILES: COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c1
• InChI: InChI=1S/C26H25N3O3S2/c1-31-18-10-11-22(32-2)19(13-18)21-9-6-12-29(21)23(30)15-34-26-24-20(17-7-4-3-5-8-17)14-33-25(24)27-16-28-26/h3-5,7-8,10-11,13-14,16,21H,6,9,12,15H2,1-2H3/t21-/m1/s1
• InChIKey: MTACWZCLDVGVQS-OAQYLSRUSA-N
• XLogP: 5.83
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?

The IUPAC name of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 27958065) is 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

What is the SMILES notation for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?

The canonical SMILES for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c1.

What is the InChIKey of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?

The InChIKey is MTACWZCLDVGVQS-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-31-18-10-11-22(32-2)19(13-18)21-9-6-12-29(21)23(30)15-34-26-24-20(17-7-4-3-5-8-17)14-33-25(24)27-16-28-26/h3-5,7-8,10-11,13-14,16,21H,6,9,12,15H2,1-2H3/t21-/m1/s1.

What are the key properties of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 491.64 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 27958065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).