3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

C27H28N4O2S — CID 46403337

About 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide (PubChem CID 46403337) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• PubChem CID: 46403337
• Molecular Formula: C27H28N4O2S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.19
• IUPAC Name: 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• SMILES: Cc1ccc(-c2csc3ncn(CCC(=O)NCC4CCN(c5ccccc5)C4)c(=O)c23)cc1
• InChI: InChI=1S/C27H28N4O2S/c1-19-7-9-21(10-8-19)23-17-34-26-25(23)27(33)31(18-29-26)14-12-24(32)28-15-20-11-13-30(16-20)22-5-3-2-4-6-22/h2-10,17-18,20H,11-16H2,1H3,(H,28,32)
• InChIKey: VGYWDKYXVKYTNS-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?

The IUPAC name of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide (CID 46403337) is 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide.

What is the SMILES notation for 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?

The canonical SMILES for 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide is Cc1ccc(-c2csc3ncn(CCC(=O)NCC4CCN(c5ccccc5)C4)c(=O)c23)cc1.

What is the InChIKey of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?

The InChIKey is VGYWDKYXVKYTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-19-7-9-21(10-8-19)23-17-34-26-25(23)27(33)31(18-29-26)14-12-24(32)28-15-20-11-13-30(16-20)22-5-3-2-4-6-22/h2-10,17-18,20H,11-16H2,1H3,(H,28,32).

What are the key properties of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?

3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide has a molecular weight of 472.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide is sourced from PubChem (CID 46403337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).