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

C26H26FN5O3S — CID 130194056

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

5-[(2R)-2-[(4-amino-2-fluoro-5-methanimidoylbenzoyl)amino]butanoyl]-N-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 130194056) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-[(2R)-2-[(4-amino-2-fluoro-5-methanimidoylbenzoyl)amino]butanoyl]-N-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R)-2-[(4-amino-2-fluoro-5-methanimidoylbenzoyl)amino]butanoyl]-N-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
• PubChem CID: 130194056
• Molecular Formula: C26H26FN5O3S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.17
• IUPAC Name: 5-[(2R)-2-[(4-amino-2-fluoro-5-methanimidoylbenzoyl)amino]butanoyl]-N-phenyl-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)Nc4ccccc4)cc3C2)c(F)cc1N
• InChI: InChI=1S/C26H26FN5O3S/c1-2-21(31-24(33)18-10-15(13-28)20(29)12-19(18)27)26(35)32-9-8-22-16(14-32)11-23(36-22)25(34)30-17-6-4-3-5-7-17/h3-7,10-13,21,28H,2,8-9,14,29H2,1H3,(H,30,34)(H,31,33)/b28-13+/t21-/m1/s1
• InChIKey: MSUZHPSMHAOIJJ-PXHAWYGPSA-N
• XLogP: 3.81
• TPSA: 128.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-2-fluoro-5-methanimidoylbenzoyl)amino]butanoyl]-N-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

The IUPAC name of 5-[(2R)-2-[(4-amino-2-fluoro-5-methanimidoylbenzoyl)amino]butanoyl]-N-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 130194056) is 5-[(2R)-2-[(4-amino-2-fluoro-5-methanimidoylbenzoyl)amino]butanoyl]-N-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

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

The canonical SMILES for 5-[(2R)-2-[(4-amino-2-fluoro-5-methanimidoylbenzoyl)amino]butanoyl]-N-phenyl-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)Nc4ccccc4)cc3C2)c(F)cc1N.

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

The InChIKey is MSUZHPSMHAOIJJ-PXHAWYGPSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-2-21(31-24(33)18-10-15(13-28)20(29)12-19(18)27)26(35)32-9-8-22-16(14-32)11-23(36-22)25(34)30-17-6-4-3-5-7-17/h3-7,10-13,21,28H,2,8-9,14,29H2,1H3,(H,30,34)(H,31,33)/b28-13+/t21-/m1/s1.

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

5-[(2R)-2-[(4-amino-2-fluoro-5-methanimidoylbenzoyl)amino]butanoyl]-N-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 3.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[(4-amino-2-fluoro-5-methanimidoylbenzoyl)amino]butanoyl]-N-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 130194056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).