CID 134810523

C21H20N4O3S — CID 134810523

IUPAC—
SMILESCn1cc(-c2ccc([S+](C)(=O)[O-])cc2)c2nc(CNc3ccccc3)cn2c1=O
InChIInChI=1S/C21H20N4O3S/c1-24-14-19(15-8-10-18(11-9-15)29(2,27)28)20-23-17(13-25(20)21(24)26)12-22-16-6-4-3-5-7-16/h3-11,13-14,22H,12H2,1-2H3
InChIKeyQFJSQOJDAKBYQH-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.93
Rot. Bonds5

About CID 134810523

CID 134810523 (PubChem CID 134810523) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol.

Molecular Properties

Compound NameCID 134810523
PubChem CID134810523
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name—
SMILESCn1cc(-c2ccc([S+](C)(=O)[O-])cc2)c2nc(CNc3ccccc3)cn2c1=O
InChIInChI=1S/C21H20N4O3S/c1-24-14-19(15-8-10-18(11-9-15)29(2,27)28)20-23-17(13-25(20)21(24)26)12-22-16-6-4-3-5-7-16/h3-11,13-14,22H,12H2,1-2H3
InChIKeyQFJSQOJDAKBYQH-UHFFFAOYSA-N
XLogP2.93
TPSA91.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134810523?
The IUPAC name of CID 134810523 (CID 134810523) is not available.
What is the SMILES notation for CID 134810523?
The canonical SMILES for CID 134810523 is Cn1cc(-c2ccc([S+](C)(=O)[O-])cc2)c2nc(CNc3ccccc3)cn2c1=O.
What is the InChIKey of CID 134810523?
The InChIKey is QFJSQOJDAKBYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-24-14-19(15-8-10-18(11-9-15)29(2,27)28)20-23-17(13-25(20)21(24)26)12-22-16-6-4-3-5-7-16/h3-11,13-14,22H,12H2,1-2H3.
What are the key properties of CID 134810523?
CID 134810523 has a molecular weight of 408.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810523 is sourced from PubChem (CID 134810523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).