CID 134800851

C20H20N4O3S2 — CID 134800851

IUPAC—
SMILESO=C(c1ccc(-c2cncnc2)cc1)N1CCC(N[S+](=O)([O-])c2cccs2)CC1
InChIInChI=1S/C20H20N4O3S2/c25-20(16-5-3-15(4-6-16)17-12-21-14-22-13-17)24-9-7-18(8-10-24)23-29(26,27)19-2-1-11-28-19/h1-6,11-14,18H,7-10H2,(H-,23,26,27)
InChIKeyXOXRZUDMDGBGBS-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.00
Rot. Bonds5

About CID 134800851

CID 134800851 (PubChem CID 134800851) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol.

Molecular Properties

Compound NameCID 134800851
PubChem CID134800851
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name—
SMILESO=C(c1ccc(-c2cncnc2)cc1)N1CCC(N[S+](=O)([O-])c2cccs2)CC1
InChIInChI=1S/C20H20N4O3S2/c25-20(16-5-3-15(4-6-16)17-12-21-14-22-13-17)24-9-7-18(8-10-24)23-29(26,27)19-2-1-11-28-19/h1-6,11-14,18H,7-10H2,(H-,23,26,27)
InChIKeyXOXRZUDMDGBGBS-UHFFFAOYSA-N
XLogP3.00
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 134800851 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134800851?
The IUPAC name of CID 134800851 (CID 134800851) is not available.
What is the SMILES notation for CID 134800851?
The canonical SMILES for CID 134800851 is O=C(c1ccc(-c2cncnc2)cc1)N1CCC(N[S+](=O)([O-])c2cccs2)CC1.
What is the InChIKey of CID 134800851?
The InChIKey is XOXRZUDMDGBGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c25-20(16-5-3-15(4-6-16)17-12-21-14-22-13-17)24-9-7-18(8-10-24)23-29(26,27)19-2-1-11-28-19/h1-6,11-14,18H,7-10H2,(H-,23,26,27).
What are the key properties of CID 134800851?
CID 134800851 has a molecular weight of 428.54 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134800851 is sourced from PubChem (CID 134800851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).