CID 69465946

C22H21N7NaO6S2 — CID 69465946

About CID 69465946

CID 69465946 (PubChem CID 69465946) has the molecular formula C22H21N7NaO6S2 and a molecular weight of 566.58 g/mol.

Molecular Properties

• Compound Name: CID 69465946
• PubChem CID: 69465946
• Molecular Formula: C22H21N7NaO6S2
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.09
• IUPAC Name: —
• SMILES: O=C(CSc1nc(=O)[nH]c2nc[nH]c12)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(C4CC4)C3=O)CS[C@H]12.[Na]
• InChI: InChI=1S/C22H21N7O6S2.Na/c30-12(7-36-17-13-16(24-8-23-13)26-22(35)27-17)25-14-19(32)29-15(21(33)34)10(6-37-20(14)29)5-9-3-4-28(18(9)31)11-1-2-11;/h5,8,11,14,20H,1-4,6-7H2,(H,25,30)(H,33,34)(H2,23,24,26,27,35);/t14-,20-;/m1./s1
• InChIKey: AGQCQAUANWHXLG-DXPOFMJKSA-N
• XLogP: -0.58
• TPSA: 181.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 69465946?

The IUPAC name of CID 69465946 (CID 69465946) is not available.

What is the SMILES notation for CID 69465946?

The canonical SMILES for CID 69465946 is O=C(CSc1nc(=O)[nH]c2nc[nH]c12)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(C4CC4)C3=O)CS[C@H]12.[Na].

What is the InChIKey of CID 69465946?

The InChIKey is AGQCQAUANWHXLG-DXPOFMJKSA-N. The full InChI is InChI=1S/C22H21N7O6S2.Na/c30-12(7-36-17-13-16(24-8-23-13)26-22(35)27-17)25-14-19(32)29-15(21(33)34)10(6-37-20(14)29)5-9-3-4-28(18(9)31)11-1-2-11;/h5,8,11,14,20H,1-4,6-7H2,(H,25,30)(H,33,34)(H2,23,24,26,27,35);/t14-,20-;/m1./s1.

What are the key properties of CID 69465946?

CID 69465946 has a molecular weight of 566.58 g/mol, XLogP of -0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 69465946 is sourced from PubChem (CID 69465946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).