(2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate

C23H20F3N5O7S2 — CID 87999694

About (2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate

(2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate (PubChem CID 87999694) has the molecular formula C23H20F3N5O7S2 and a molecular weight of 599.57 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate
• PubChem CID: 87999694
• Molecular Formula: C23H20F3N5O7S2
• Molecular Weight: 599.57 g/mol
• Exact Mass: 599.08
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate
• SMILES: Nc1ccc(CNC(=O)c2ccc(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)OC(=O)C(F)(F)F)s2)cn1
• InChI: InChI=1S/C23H20F3N5O7S2/c24-23(25,26)22(35)38-21(34)15(31-40(36,37)14-4-2-1-3-5-14)12-30-20(33)17-8-7-16(39-17)19(32)29-11-13-6-9-18(27)28-10-13/h1-10,15,31H,11-12H2,(H2,27,28)(H,29,32)(H,30,33)
• InChIKey: ZMSHJAIDXDEIKZ-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 186.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.57
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate (CID 87999694) is (2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate is Nc1ccc(CNC(=O)c2ccc(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)OC(=O)C(F)(F)F)s2)cn1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate?

The InChIKey is ZMSHJAIDXDEIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O7S2/c24-23(25,26)22(35)38-21(34)15(31-40(36,37)14-4-2-1-3-5-14)12-30-20(33)17-8-7-16(39-17)19(32)29-11-13-6-9-18(27)28-10-13/h1-10,15,31H,11-12H2,(H2,27,28)(H,29,32)(H,30,33).

What are the key properties of (2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate?

(2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate has a molecular weight of 599.57 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[[5-[(6-amino-3-pyridinyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 87999694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).