CID 174010061

C22H23N2O4SSi — CID 174010061

IUPAC—
SMILESO=C(NC1CCC(c2nc3cc([Si])ccc3o2)CC1)c1ccc(S(=O)CC2CC2)o1
InChIInChI=1S/C22H23N2O4SSi/c25-21(19-9-10-20(27-19)29(26)12-13-1-2-13)23-15-5-3-14(4-6-15)22-24-17-11-16(30)7-8-18(17)28-22/h7-11,13-15H,1-6,12H2,(H,23,25)
InChIKeyVBBBCWKERMMXSL-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.19
Rot. Bonds6

About CID 174010061

CID 174010061 (PubChem CID 174010061) has the molecular formula C22H23N2O4SSi and a molecular weight of 439.59 g/mol.

Molecular Properties

Compound NameCID 174010061
PubChem CID174010061
Molecular FormulaC22H23N2O4SSi
Molecular Weight439.59 g/mol
Exact Mass439.11
IUPAC Name—
SMILESO=C(NC1CCC(c2nc3cc([Si])ccc3o2)CC1)c1ccc(S(=O)CC2CC2)o1
InChIInChI=1S/C22H23N2O4SSi/c25-21(19-9-10-20(27-19)29(26)12-13-1-2-13)23-15-5-3-14(4-6-15)22-24-17-11-16(30)7-8-18(17)28-22/h7-11,13-15H,1-6,12H2,(H,23,25)
InChIKeyVBBBCWKERMMXSL-UHFFFAOYSA-N
XLogP3.19
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174010061?
The IUPAC name of CID 174010061 (CID 174010061) is not available.
What is the SMILES notation for CID 174010061?
The canonical SMILES for CID 174010061 is O=C(NC1CCC(c2nc3cc([Si])ccc3o2)CC1)c1ccc(S(=O)CC2CC2)o1.
What is the InChIKey of CID 174010061?
The InChIKey is VBBBCWKERMMXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O4SSi/c25-21(19-9-10-20(27-19)29(26)12-13-1-2-13)23-15-5-3-14(4-6-15)22-24-17-11-16(30)7-8-18(17)28-22/h7-11,13-15H,1-6,12H2,(H,23,25).
What are the key properties of CID 174010061?
CID 174010061 has a molecular weight of 439.59 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174010061 is sourced from PubChem (CID 174010061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).