5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

C26H27FN6O3S — CID 130194238

About 5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 130194238) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
• PubChem CID: 130194238
• Molecular Formula: C26H27FN6O3S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.18
• IUPAC Name: 5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
• SMILES: [H]/N=C/c1cc(C(=O)N[C@H](CC)C(=O)N2CCc3sc(C(=O)NCc4ccnc(F)c4)cc3C2)ccc1N
• InChI: InChI=1S/C26H27FN6O3S/c1-2-20(32-24(34)16-3-4-19(29)17(10-16)12-28)26(36)33-8-6-21-18(14-33)11-22(37-21)25(35)31-13-15-5-7-30-23(27)9-15/h3-5,7,9-12,20,28H,2,6,8,13-14,29H2,1H3,(H,31,35)(H,32,34)/b28-12+/t20-/m1/s1
• InChIKey: PIBBOCFZNFKJBA-CEZAJYOJSA-N
• XLogP: 2.89
• TPSA: 141.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

The IUPAC name of 5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 130194238) is 5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for 5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for 5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is [H]/N=C/c1cc(C(=O)N[C@H](CC)C(=O)N2CCc3sc(C(=O)NCc4ccnc(F)c4)cc3C2)ccc1N.

What is the InChIKey of 5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

The InChIKey is PIBBOCFZNFKJBA-CEZAJYOJSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-2-20(32-24(34)16-3-4-19(29)17(10-16)12-28)26(36)33-8-6-21-18(14-33)11-22(37-21)25(35)31-13-15-5-7-30-23(27)9-15/h3-5,7,9-12,20,28H,2,6,8,13-14,29H2,1H3,(H,31,35)(H,32,34)/b28-12+/t20-/m1/s1.

What are the key properties of 5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 130194238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).