CID 58697461

C23H23LiN5O4S2 — CID 58697461

IUPAC—
SMILESO=C([O-])c1ccc(OCNc2cccc(Nc3cc(=S)[nH]c(=S)[nH]3)c2)cc1N1[CH]C(O)CCC1.[Li+]
InChIInChI=1S/C23H24N5O4S2.Li/c29-16-5-2-8-28(12-16)19-10-17(6-7-18(19)22(30)31)32-13-24-14-3-1-4-15(9-14)25-20-11-21(33)27-23(34)26-20;/h1,3-4,6-7,9-12,16,24,29H,2,5,8,13H2,(H,30,31)(H3,25,26,27,33,34);/q;+1/p-1
InChIKeySUVUZEIHZWWCMX-UHFFFAOYSA-M
MW504.54 g/mol
LogP0.48
Rot. Bonds8

About CID 58697461

CID 58697461 (PubChem CID 58697461) has the molecular formula C23H23LiN5O4S2 and a molecular weight of 504.54 g/mol.

Molecular Properties

Compound NameCID 58697461
PubChem CID58697461
Molecular FormulaC23H23LiN5O4S2
Molecular Weight504.54 g/mol
Exact Mass504.14
IUPAC Name—
SMILESO=C([O-])c1ccc(OCNc2cccc(Nc3cc(=S)[nH]c(=S)[nH]3)c2)cc1N1[CH]C(O)CCC1.[Li+]
InChIInChI=1S/C23H24N5O4S2.Li/c29-16-5-2-8-28(12-16)19-10-17(6-7-18(19)22(30)31)32-13-24-14-3-1-4-15(9-14)25-20-11-21(33)27-23(34)26-20;/h1,3-4,6-7,9-12,16,24,29H,2,5,8,13H2,(H,30,31)(H3,25,26,27,33,34);/q;+1/p-1
InChIKeySUVUZEIHZWWCMX-UHFFFAOYSA-M
XLogP0.48
TPSA128.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58697461?
The IUPAC name of CID 58697461 (CID 58697461) is not available.
What is the SMILES notation for CID 58697461?
The canonical SMILES for CID 58697461 is O=C([O-])c1ccc(OCNc2cccc(Nc3cc(=S)[nH]c(=S)[nH]3)c2)cc1N1[CH]C(O)CCC1.[Li+].
What is the InChIKey of CID 58697461?
The InChIKey is SUVUZEIHZWWCMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N5O4S2.Li/c29-16-5-2-8-28(12-16)19-10-17(6-7-18(19)22(30)31)32-13-24-14-3-1-4-15(9-14)25-20-11-21(33)27-23(34)26-20;/h1,3-4,6-7,9-12,16,24,29H,2,5,8,13H2,(H,30,31)(H3,25,26,27,33,34);/q;+1/p-1.
What are the key properties of CID 58697461?
CID 58697461 has a molecular weight of 504.54 g/mol, XLogP of 0.48, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58697461 is sourced from PubChem (CID 58697461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).