CID 11552156

C20H23N2O2S — CID 11552156

IUPAC—
SMILESCSc1ccc(-c2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)N3[O])cc2)cc1
InChIInChI=1S/C20H23N2O2S/c1-19(2)20(3,4)22(24)18(21(19)23)16-8-6-14(7-9-16)15-10-12-17(25-5)13-11-15/h6-13H,1-5H3
InChIKeyVLXBTDIGSNVTKI-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.55
Rot. Bonds3

About CID 11552156

CID 11552156 (PubChem CID 11552156) has the molecular formula C20H23N2O2S and a molecular weight of 355.48 g/mol.

Molecular Properties

Compound NameCID 11552156
PubChem CID11552156
Molecular FormulaC20H23N2O2S
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC Name—
SMILESCSc1ccc(-c2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)N3[O])cc2)cc1
InChIInChI=1S/C20H23N2O2S/c1-19(2)20(3,4)22(24)18(21(19)23)16-8-6-14(7-9-16)15-10-12-17(25-5)13-11-15/h6-13H,1-5H3
InChIKeyVLXBTDIGSNVTKI-UHFFFAOYSA-N
XLogP4.55
TPSA49.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11552156?
The IUPAC name of CID 11552156 (CID 11552156) is not available.
What is the SMILES notation for CID 11552156?
The canonical SMILES for CID 11552156 is CSc1ccc(-c2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)N3[O])cc2)cc1.
What is the InChIKey of CID 11552156?
The InChIKey is VLXBTDIGSNVTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O2S/c1-19(2)20(3,4)22(24)18(21(19)23)16-8-6-14(7-9-16)15-10-12-17(25-5)13-11-15/h6-13H,1-5H3.
What are the key properties of CID 11552156?
CID 11552156 has a molecular weight of 355.48 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11552156 is sourced from PubChem (CID 11552156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).