CID 144711794

C26H25N4O3S2+ — CID 144711794

IUPAC—
SMILESCc1ccccc1[S+](=O)(O)N1CCc2cc(-c3nc(NC(=O)Cc4ccncc4)sc3C)ccc21
InChIInChI=1S/C26H24N4O3S2/c1-17-5-3-4-6-23(17)35(32,33)30-14-11-20-16-21(7-8-22(20)30)25-18(2)34-26(29-25)28-24(31)15-19-9-12-27-13-10-19/h3-10,12-13,16H,11,14-15H2,1-2H3,(H-,28,29,31,32,33)/p+1
InChIKeySYUCKESRHJVQQR-UHFFFAOYSA-O
MW505.65 g/mol
LogP5.31
Rot. Bonds6

About CID 144711794

CID 144711794 (PubChem CID 144711794) has the molecular formula C26H25N4O3S2+ and a molecular weight of 505.65 g/mol.

Molecular Properties

Compound NameCID 144711794
PubChem CID144711794
Molecular FormulaC26H25N4O3S2+
Molecular Weight505.65 g/mol
Exact Mass505.14
IUPAC Name—
SMILESCc1ccccc1[S+](=O)(O)N1CCc2cc(-c3nc(NC(=O)Cc4ccncc4)sc3C)ccc21
InChIInChI=1S/C26H24N4O3S2/c1-17-5-3-4-6-23(17)35(32,33)30-14-11-20-16-21(7-8-22(20)30)25-18(2)34-26(29-25)28-24(31)15-19-9-12-27-13-10-19/h3-10,12-13,16H,11,14-15H2,1-2H3,(H-,28,29,31,32,33)/p+1
InChIKeySYUCKESRHJVQQR-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 144711794?
The IUPAC name of CID 144711794 (CID 144711794) is not available.
What is the SMILES notation for CID 144711794?
The canonical SMILES for CID 144711794 is Cc1ccccc1[S+](=O)(O)N1CCc2cc(-c3nc(NC(=O)Cc4ccncc4)sc3C)ccc21.
What is the InChIKey of CID 144711794?
The InChIKey is SYUCKESRHJVQQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24N4O3S2/c1-17-5-3-4-6-23(17)35(32,33)30-14-11-20-16-21(7-8-22(20)30)25-18(2)34-26(29-25)28-24(31)15-19-9-12-27-13-10-19/h3-10,12-13,16H,11,14-15H2,1-2H3,(H-,28,29,31,32,33)/p+1.
What are the key properties of CID 144711794?
CID 144711794 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 144711794 is sourced from PubChem (CID 144711794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).