CID 134807319

C21H22N4O3S — CID 134807319

IUPAC—
SMILESCn1cc(-c2cccc(COc3ccc4c(cnn4CC[S+](C)(=O)[O-])c3)c2)cn1
InChIInChI=1S/C21H22N4O3S/c1-24-14-19(13-22-24)17-5-3-4-16(10-17)15-28-20-6-7-21-18(11-20)12-23-25(21)8-9-29(2,26)27/h3-7,10-14H,8-9,15H2,1-2H3
InChIKeyZDDBLZLZPBTYJF-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.28
Rot. Bonds7

About CID 134807319

CID 134807319 (PubChem CID 134807319) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol.

Molecular Properties

Compound NameCID 134807319
PubChem CID134807319
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name—
SMILESCn1cc(-c2cccc(COc3ccc4c(cnn4CC[S+](C)(=O)[O-])c3)c2)cn1
InChIInChI=1S/C21H22N4O3S/c1-24-14-19(13-22-24)17-5-3-4-16(10-17)15-28-20-6-7-21-18(11-20)12-23-25(21)8-9-29(2,26)27/h3-7,10-14H,8-9,15H2,1-2H3
InChIKeyZDDBLZLZPBTYJF-UHFFFAOYSA-N
XLogP3.28
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
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 134807319?
The IUPAC name of CID 134807319 (CID 134807319) is not available.
What is the SMILES notation for CID 134807319?
The canonical SMILES for CID 134807319 is Cn1cc(-c2cccc(COc3ccc4c(cnn4CC[S+](C)(=O)[O-])c3)c2)cn1.
What is the InChIKey of CID 134807319?
The InChIKey is ZDDBLZLZPBTYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-24-14-19(13-22-24)17-5-3-4-16(10-17)15-28-20-6-7-21-18(11-20)12-23-25(21)8-9-29(2,26)27/h3-7,10-14H,8-9,15H2,1-2H3.
What are the key properties of CID 134807319?
CID 134807319 has a molecular weight of 410.50 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807319 is sourced from PubChem (CID 134807319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).