CID 140847924

C32H43BFN5O7S — CID 140847924

About CID 140847924

CID 140847924 (PubChem CID 140847924) has the molecular formula C32H43BFN5O7S and a molecular weight of 671.60 g/mol.

Molecular Properties

• Compound Name: CID 140847924
• PubChem CID: 140847924
• Molecular Formula: C32H43BFN5O7S
• Molecular Weight: 671.60 g/mol
• Exact Mass: 671.30
• IUPAC Name: —
• SMILES: [B][C@@H]1[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(C/C=C/Cn3cc(-c4nccs4)nn3)[C@@H]2[C@@H](C)C(=O)[C@H](C)C[C@@]1(C)OC
• InChI: InChI=1S/C32H43BFN5O7S/c1-9-22-32(7)25(39(29(43)46-32)14-11-10-13-38-17-21(36-37-38)27-35-12-15-47-27)19(3)23(40)18(2)16-30(5,44-8)24(33)20(4)26(41)31(6,34)28(42)45-22/h10-12,15,17-20,22,24-25H,9,13-14,16H2,1-8H3/b11-10+/t18-,19+,20-,22-,24-,25-,30-,31+,32-/m1/s1
• InChIKey: MINQHRMEEKUCND-BZOROJBZSA-N
• XLogP: 4.40
• TPSA: 142.81 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 140847924?

The IUPAC name of CID 140847924 (CID 140847924) is not available.

What is the SMILES notation for CID 140847924?

The canonical SMILES for CID 140847924 is [B][C@@H]1[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(C/C=C/Cn3cc(-c4nccs4)nn3)[C@@H]2[C@@H](C)C(=O)[C@H](C)C[C@@]1(C)OC.

What is the InChIKey of CID 140847924?

The InChIKey is MINQHRMEEKUCND-BZOROJBZSA-N. The full InChI is InChI=1S/C32H43BFN5O7S/c1-9-22-32(7)25(39(29(43)46-32)14-11-10-13-38-17-21(36-37-38)27-35-12-15-47-27)19(3)23(40)18(2)16-30(5,44-8)24(33)20(4)26(41)31(6,34)28(42)45-22/h10-12,15,17-20,22,24-25H,9,13-14,16H2,1-8H3/b11-10+/t18-,19+,20-,22-,24-,25-,30-,31+,32-/m1/s1.

What are the key properties of CID 140847924?

CID 140847924 has a molecular weight of 671.60 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140847924 is sourced from PubChem (CID 140847924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).