2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid

C26H21FN4O5S2 — CID 87546784

About 2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid

2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid (PubChem CID 87546784) has the molecular formula C26H21FN4O5S2 and a molecular weight of 552.61 g/mol. Its IUPAC name is 2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid
• PubChem CID: 87546784
• Molecular Formula: C26H21FN4O5S2
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.09
• IUPAC Name: 2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid
• SMILES: CC(C(=O)O)N(C(=S)NC(=O)Cc1ccccc1)c1ccc(Oc2ccnc3cc(C(N)=O)sc23)c(F)c1
• InChI: InChI=1S/C26H21FN4O5S2/c1-14(25(34)35)31(26(37)30-22(32)11-15-5-3-2-4-6-15)16-7-8-19(17(27)12-16)36-20-9-10-29-18-13-21(24(28)33)38-23(18)20/h2-10,12-14H,11H2,1H3,(H2,28,33)(H,34,35)(H,30,32,37)
• InChIKey: GCBWZHBWXVKUNU-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid?

The IUPAC name of 2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid (CID 87546784) is 2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid.

What is the SMILES notation for 2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid?

The canonical SMILES for 2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid is CC(C(=O)O)N(C(=S)NC(=O)Cc1ccccc1)c1ccc(Oc2ccnc3cc(C(N)=O)sc23)c(F)c1.

What is the InChIKey of 2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid?

The InChIKey is GCBWZHBWXVKUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O5S2/c1-14(25(34)35)31(26(37)30-22(32)11-15-5-3-2-4-6-15)16-7-8-19(17(27)12-16)36-20-9-10-29-18-13-21(24(28)33)38-23(18)20/h2-10,12-14H,11H2,1H3,(H2,28,33)(H,34,35)(H,30,32,37).

What are the key properties of 2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid?

2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid has a molecular weight of 552.61 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid is sourced from PubChem (CID 87546784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).