CID 146895026

C26H28N3O5S+ — CID 146895026

IUPAC—
SMILESC=[SH+](C)CCOCn1nc(-c2ccccc2OC)c2cc(-c3cccc(C(O)C(=O)O)c3)cnc21
InChIInChI=1S/C26H27N3O5S/c1-33-22-10-5-4-9-20(22)23-21-14-19(17-7-6-8-18(13-17)24(30)26(31)32)15-27-25(21)29(28-23)16-34-11-12-35(2)3/h4-10,13-15,24,30H,2,11-12,16H2,1,3H3,(H,31,32)/p+1
InChIKeyTWLWFXPJBBOLEE-UHFFFAOYSA-O
MW494.59 g/mol
LogP3.28
Rot. Bonds10

About CID 146895026

CID 146895026 (PubChem CID 146895026) has the molecular formula C26H28N3O5S+ and a molecular weight of 494.59 g/mol.

Molecular Properties

Compound NameCID 146895026
PubChem CID146895026
Molecular FormulaC26H28N3O5S+
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC Name—
SMILESC=[SH+](C)CCOCn1nc(-c2ccccc2OC)c2cc(-c3cccc(C(O)C(=O)O)c3)cnc21
InChIInChI=1S/C26H27N3O5S/c1-33-22-10-5-4-9-20(22)23-21-14-19(17-7-6-8-18(13-17)24(30)26(31)32)15-27-25(21)29(28-23)16-34-11-12-35(2)3/h4-10,13-15,24,30H,2,11-12,16H2,1,3H3,(H,31,32)/p+1
InChIKeyTWLWFXPJBBOLEE-UHFFFAOYSA-O
XLogP3.28
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 146895026?
The IUPAC name of CID 146895026 (CID 146895026) is not available.
What is the SMILES notation for CID 146895026?
The canonical SMILES for CID 146895026 is C=[SH+](C)CCOCn1nc(-c2ccccc2OC)c2cc(-c3cccc(C(O)C(=O)O)c3)cnc21.
What is the InChIKey of CID 146895026?
The InChIKey is TWLWFXPJBBOLEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N3O5S/c1-33-22-10-5-4-9-20(22)23-21-14-19(17-7-6-8-18(13-17)24(30)26(31)32)15-27-25(21)29(28-23)16-34-11-12-35(2)3/h4-10,13-15,24,30H,2,11-12,16H2,1,3H3,(H,31,32)/p+1.
What are the key properties of CID 146895026?
CID 146895026 has a molecular weight of 494.59 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146895026 is sourced from PubChem (CID 146895026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).