5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

C24H22N4O3S — CID 17398834

About 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 17398834) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 17398834
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1c(-c2ccccc2)sc2ncn(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)c(=O)c12
• InChI: InChI=1S/C24H22N4O3S/c1-15-20-22(32-21(15)16-7-3-2-4-8-16)26-14-28(24(20)31)13-19(29)17-11-18(25-12-17)23(30)27-9-5-6-10-27/h2-4,7-8,11-12,14,25H,5-6,9-10,13H2,1H3
• InChIKey: MEHLKOJBHFVSOR-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 88.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 17398834) is 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is Cc1c(-c2ccccc2)sc2ncn(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)c(=O)c12.

What is the InChIKey of 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is MEHLKOJBHFVSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15-20-22(32-21(15)16-7-3-2-4-8-16)26-14-28(24(20)31)13-19(29)17-11-18(25-12-17)23(30)27-9-5-6-10-27/h2-4,7-8,11-12,14,25H,5-6,9-10,13H2,1H3.

What are the key properties of 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?

5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 446.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17398834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).