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

C24H19FN4O2S — CID 56515392

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

N-[cyano-(2-fluorophenyl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 56515392) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[cyano-(2-fluorophenyl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[cyano-(2-fluorophenyl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
• PubChem CID: 56515392
• Molecular Formula: C24H19FN4O2S
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.12
• IUPAC Name: N-[cyano-(2-fluorophenyl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
• SMILES: Cc1ccc(-c2csc3ncn(CCC(=O)NC(C#N)c4ccccc4F)c(=O)c23)cc1
• InChI: InChI=1S/C24H19FN4O2S/c1-15-6-8-16(9-7-15)18-13-32-23-22(18)24(31)29(14-27-23)11-10-21(30)28-20(12-26)17-4-2-3-5-19(17)25/h2-9,13-14,20H,10-11H2,1H3,(H,28,30)
• InChIKey: ZSOMKQXUFXPJLF-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 87.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 56515392) is N-[cyano-(2-fluorophenyl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

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

The canonical SMILES for N-[cyano-(2-fluorophenyl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is Cc1ccc(-c2csc3ncn(CCC(=O)NC(C#N)c4ccccc4F)c(=O)c23)cc1.

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

The InChIKey is ZSOMKQXUFXPJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-15-6-8-16(9-7-15)18-13-32-23-22(18)24(31)29(14-27-23)11-10-21(30)28-20(12-26)17-4-2-3-5-19(17)25/h2-9,13-14,20H,10-11H2,1H3,(H,28,30).

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

N-[cyano-(2-fluorophenyl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 446.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyano-(2-fluorophenyl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 56515392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).