3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C23H27F3N4O5S2 — CID 23508051

About 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 23508051) has the molecular formula C23H27F3N4O5S2 and a molecular weight of 560.62 g/mol. Its IUPAC name is 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
• PubChem CID: 23508051
• Molecular Formula: C23H27F3N4O5S2
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.14
• IUPAC Name: 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
• SMILES: O=C(CCCCc1ccc(CC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C(=O)O)s1)NC1=NCCCN1
• InChI: InChI=1S/C23H27F3N4O5S2/c24-23(25,26)15-6-10-18(11-7-15)37(34,35)30-19(21(32)33)14-17-9-8-16(36-17)4-1-2-5-20(31)29-22-27-12-3-13-28-22/h6-11,19,30H,1-5,12-14H2,(H,32,33)(H2,27,28,29,31)
• InChIKey: XBTYFQMATDBKPG-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 136.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The IUPAC name of 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 23508051) is 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The canonical SMILES for 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is O=C(CCCCc1ccc(CC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C(=O)O)s1)NC1=NCCCN1.

What is the InChIKey of 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The InChIKey is XBTYFQMATDBKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O5S2/c24-23(25,26)15-6-10-18(11-7-15)37(34,35)30-19(21(32)33)14-17-9-8-16(36-17)4-1-2-5-20(31)29-22-27-12-3-13-28-22/h6-11,19,30H,1-5,12-14H2,(H,32,33)(H2,27,28,29,31).

What are the key properties of 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 560.62 g/mol, XLogP of 2.92, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 23508051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).