4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide

C22H25N3O3S — CID 55872850

About 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide (PubChem CID 55872850) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide
• PubChem CID: 55872850
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide
• SMILES: O=C(CCC(=O)N1CCc2sccc2C1)Nc1cccc(C(=O)N2CCCC2)c1
• InChI: InChI=1S/C22H25N3O3S/c26-20(6-7-21(27)25-12-8-19-17(15-25)9-13-29-19)23-18-5-3-4-16(14-18)22(28)24-10-1-2-11-24/h3-5,9,13-14H,1-2,6-8,10-12,15H2,(H,23,26)
• InChIKey: COTMXNOGWVUHJF-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide?

The IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide (CID 55872850) is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide.

What is the SMILES notation for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide?

The canonical SMILES for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide is O=C(CCC(=O)N1CCc2sccc2C1)Nc1cccc(C(=O)N2CCCC2)c1.

What is the InChIKey of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide?

The InChIKey is COTMXNOGWVUHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-20(6-7-21(27)25-12-8-19-17(15-25)9-13-29-19)23-18-5-3-4-16(14-18)22(28)24-10-1-2-11-24/h3-5,9,13-14H,1-2,6-8,10-12,15H2,(H,23,26).

What are the key properties of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide?

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide has a molecular weight of 411.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide is sourced from PubChem (CID 55872850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).