CID 144711488

C26H25N4O3S2+ — CID 144711488

IUPAC—
SMILESCc1ccccc1[S+](=O)(O)N1CCc2cc(-c3nc(NC(=O)Cc4ccccn4)sc3C)ccc21
InChIInChI=1S/C26H24N4O3S2/c1-17-7-3-4-9-23(17)35(32,33)30-14-12-19-15-20(10-11-22(19)30)25-18(2)34-26(29-25)28-24(31)16-21-8-5-6-13-27-21/h3-11,13,15H,12,14,16H2,1-2H3,(H-,28,29,31,32,33)/p+1
InChIKeyXIZSHTAIVAUAQM-UHFFFAOYSA-O
MW505.65 g/mol
LogP5.31
Rot. Bonds6

About CID 144711488

CID 144711488 (PubChem CID 144711488) has the molecular formula C26H25N4O3S2+ and a molecular weight of 505.65 g/mol.

Molecular Properties

Compound NameCID 144711488
PubChem CID144711488
Molecular FormulaC26H25N4O3S2+
Molecular Weight505.65 g/mol
Exact Mass505.14
IUPAC Name—
SMILESCc1ccccc1[S+](=O)(O)N1CCc2cc(-c3nc(NC(=O)Cc4ccccn4)sc3C)ccc21
InChIInChI=1S/C26H24N4O3S2/c1-17-7-3-4-9-23(17)35(32,33)30-14-12-19-15-20(10-11-22(19)30)25-18(2)34-26(29-25)28-24(31)16-21-8-5-6-13-27-21/h3-11,13,15H,12,14,16H2,1-2H3,(H-,28,29,31,32,33)/p+1
InChIKeyXIZSHTAIVAUAQM-UHFFFAOYSA-O
XLogP5.31
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 144711488?
The IUPAC name of CID 144711488 (CID 144711488) is not available.
What is the SMILES notation for CID 144711488?
The canonical SMILES for CID 144711488 is Cc1ccccc1[S+](=O)(O)N1CCc2cc(-c3nc(NC(=O)Cc4ccccn4)sc3C)ccc21.
What is the InChIKey of CID 144711488?
The InChIKey is XIZSHTAIVAUAQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24N4O3S2/c1-17-7-3-4-9-23(17)35(32,33)30-14-12-19-15-20(10-11-22(19)30)25-18(2)34-26(29-25)28-24(31)16-21-8-5-6-13-27-21/h3-11,13,15H,12,14,16H2,1-2H3,(H-,28,29,31,32,33)/p+1.
What are the key properties of CID 144711488?
CID 144711488 has a molecular weight of 505.65 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144711488 is sourced from PubChem (CID 144711488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).