CID 93115305

C27H23FN4O2S2 — CID 93115305

IUPAC—
SMILESCN1C(=O)[C@]2(c3cc(F)ccc31)N(C)C[C@@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H23FN4O2S2/c1-30-16-21(18-10-12-29-13-11-18)27(24(34)32(25(35)36-27)15-17-6-4-3-5-7-17)26(30)20-14-19(28)8-9-22(20)31(2)23(26)33/h3-14,21H,15-16H2,1-2H3/t21-,26-,27-/m0/s1
InChIKeyPQXYMPXKSMRAQF-PUUVEUEGSA-N
MW518.64 g/mol
LogP3.92
Rot. Bonds3

About CID 93115305

CID 93115305 (PubChem CID 93115305) has the molecular formula C27H23FN4O2S2 and a molecular weight of 518.64 g/mol.

Molecular Properties

Compound NameCID 93115305
PubChem CID93115305
Molecular FormulaC27H23FN4O2S2
Molecular Weight518.64 g/mol
Exact Mass518.12
IUPAC Name—
SMILESCN1C(=O)[C@]2(c3cc(F)ccc31)N(C)C[C@@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H23FN4O2S2/c1-30-16-21(18-10-12-29-13-11-18)27(24(34)32(25(35)36-27)15-17-6-4-3-5-7-17)26(30)20-14-19(28)8-9-22(20)31(2)23(26)33/h3-14,21H,15-16H2,1-2H3/t21-,26-,27-/m0/s1
InChIKeyPQXYMPXKSMRAQF-PUUVEUEGSA-N
XLogP3.92
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 93115305 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 93115305?
The IUPAC name of CID 93115305 (CID 93115305) is not available.
What is the SMILES notation for CID 93115305?
The canonical SMILES for CID 93115305 is CN1C(=O)[C@]2(c3cc(F)ccc31)N(C)C[C@@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of CID 93115305?
The InChIKey is PQXYMPXKSMRAQF-PUUVEUEGSA-N. The full InChI is InChI=1S/C27H23FN4O2S2/c1-30-16-21(18-10-12-29-13-11-18)27(24(34)32(25(35)36-27)15-17-6-4-3-5-7-17)26(30)20-14-19(28)8-9-22(20)31(2)23(26)33/h3-14,21H,15-16H2,1-2H3/t21-,26-,27-/m0/s1.
What are the key properties of CID 93115305?
CID 93115305 has a molecular weight of 518.64 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 93115305 is sourced from PubChem (CID 93115305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).