CID 89325302

C26H23N6O2S- — CID 89325302

IUPAC—
SMILES[H]/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C26H23N6O2S/c1-2-34-22-12-10-20(11-13-22)24-17-30-26(31-21-4-3-5-23(14-21)35(28)33)32-25(24)29-16-19-8-6-18(15-27)7-9-19/h3-14,17,28H,2,16H2,1H3,(H2,29,30,31,32)/q-1
InChIKeyGBJVNVAVHRBEOQ-UHFFFAOYSA-N
MW483.58 g/mol
LogP5.85
Rot. Bonds9

About CID 89325302

CID 89325302 (PubChem CID 89325302) has the molecular formula C26H23N6O2S- and a molecular weight of 483.58 g/mol.

Molecular Properties

Compound NameCID 89325302
PubChem CID89325302
Molecular FormulaC26H23N6O2S-
Molecular Weight483.58 g/mol
Exact Mass483.16
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C26H23N6O2S/c1-2-34-22-12-10-20(11-13-22)24-17-30-26(31-21-4-3-5-23(14-21)35(28)33)32-25(24)29-16-19-8-6-18(15-27)7-9-19/h3-14,17,28H,2,16H2,1H3,(H2,29,30,31,32)/q-1
InChIKeyGBJVNVAVHRBEOQ-UHFFFAOYSA-N
XLogP5.85
TPSA123.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89325302?
The IUPAC name of CID 89325302 (CID 89325302) is not available.
What is the SMILES notation for CID 89325302?
The canonical SMILES for CID 89325302 is [H]/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of CID 89325302?
The InChIKey is GBJVNVAVHRBEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N6O2S/c1-2-34-22-12-10-20(11-13-22)24-17-30-26(31-21-4-3-5-23(14-21)35(28)33)32-25(24)29-16-19-8-6-18(15-27)7-9-19/h3-14,17,28H,2,16H2,1H3,(H2,29,30,31,32)/q-1.
What are the key properties of CID 89325302?
CID 89325302 has a molecular weight of 483.58 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89325302 is sourced from PubChem (CID 89325302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).