CID 144763925

C₃₃H₂₈FN₄O₅S+ — CID 144763925

About CID 144763925

CID 144763925 (PubChem CID 144763925) has the molecular formula C₃₃H₂₈FN₄O₅S+ and a molecular weight of 611.68 g/mol.

Molecular Properties

• Compound Name: CID 144763925
• PubChem CID: 144763925
• Molecular Formula: C₃₃H₂₈FN₄O₅S+
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.18
• IUPAC Name: —
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)[S+](C)(=O)O)c(-c3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc12
• InChI: InChI=1S/C33H27FN4O5S/c1-35-32(39)30-26-16-24(22-11-14-27-25(15-22)33(40)38(19-36-27)18-20-7-5-4-6-8-20)28(37(2)44(3,41)42)17-29(26)43-31(30)21-9-12-23(34)13-10-21/h4-17,19H,18H2,1-3H3,(H-,35,39,41,42)/p+1
• InChIKey: UJELUPXHYDACNG-UHFFFAOYSA-O
• XLogP: 5.98
• TPSA: 117.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 144763925?

The IUPAC name of CID 144763925 (CID 144763925) is not available.

What is the SMILES notation for CID 144763925?

The canonical SMILES for CID 144763925 is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)[S+](C)(=O)O)c(-c3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc12.

What is the InChIKey of CID 144763925?

The InChIKey is UJELUPXHYDACNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H27FN4O5S/c1-35-32(39)30-26-16-24(22-11-14-27-25(15-22)33(40)38(19-36-27)18-20-7-5-4-6-8-20)28(37(2)44(3,41)42)17-29(26)43-31(30)21-9-12-23(34)13-10-21/h4-17,19H,18H2,1-3H3,(H-,35,39,41,42)/p+1.

What are the key properties of CID 144763925?

CID 144763925 has a molecular weight of 611.68 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 144763925 is sourced from PubChem (CID 144763925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144763925 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.