CID 124769723

C26H24N4O4S2 — CID 124769723

IUPAC—
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccco1)C2=O
InChIInChI=1S/C26H24N4O4S2/c1-28-15-20(16-6-4-10-27-13-16)26(23(32)30(24(35)36-26)14-18-7-5-11-34-18)25(28)19-12-17(33-3)8-9-21(19)29(2)22(25)31/h4-13,20H,14-15H2,1-3H3/t20-,25+,26+/m0/s1
InChIKeyAPKNBAPUWCMAJD-GKBBYZSKSA-N
MW520.64 g/mol
LogP3.38
Rot. Bonds4

About CID 124769723

CID 124769723 (PubChem CID 124769723) has the molecular formula C26H24N4O4S2 and a molecular weight of 520.64 g/mol.

Molecular Properties

Compound NameCID 124769723
PubChem CID124769723
Molecular FormulaC26H24N4O4S2
Molecular Weight520.64 g/mol
Exact Mass520.12
IUPAC Name—
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccco1)C2=O
InChIInChI=1S/C26H24N4O4S2/c1-28-15-20(16-6-4-10-27-13-16)26(23(32)30(24(35)36-26)14-18-7-5-11-34-18)25(28)19-12-17(33-3)8-9-21(19)29(2)22(25)31/h4-13,20H,14-15H2,1-3H3/t20-,25+,26+/m0/s1
InChIKeyAPKNBAPUWCMAJD-GKBBYZSKSA-N
XLogP3.38
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 124769723?
The IUPAC name of CID 124769723 (CID 124769723) is not available.
What is the SMILES notation for CID 124769723?
The canonical SMILES for CID 124769723 is COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccco1)C2=O.
What is the InChIKey of CID 124769723?
The InChIKey is APKNBAPUWCMAJD-GKBBYZSKSA-N. The full InChI is InChI=1S/C26H24N4O4S2/c1-28-15-20(16-6-4-10-27-13-16)26(23(32)30(24(35)36-26)14-18-7-5-11-34-18)25(28)19-12-17(33-3)8-9-21(19)29(2)22(25)31/h4-13,20H,14-15H2,1-3H3/t20-,25+,26+/m0/s1.
What are the key properties of CID 124769723?
CID 124769723 has a molecular weight of 520.64 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124769723 is sourced from PubChem (CID 124769723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).