CID 58197648

C24H27FN2O2S — CID 58197648

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)N(CCF)C1=O
InChIInChI=1S/C24H27FN2O2S/c1-29-19-8-10-23(11-9-19)15-18-7-6-17(5-4-16-2-3-16)14-20(18)24(23)21(28)27(13-12-25)22(30)26-24/h6-7,14,16,19H,2-3,8-13,15H2,1H3,(H,26,30)
InChIKeyNJJFGWYNWSOWNM-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.46
Rot. Bonds3

About CID 58197648

CID 58197648 (PubChem CID 58197648) has the molecular formula C24H27FN2O2S and a molecular weight of 426.56 g/mol.

Molecular Properties

Compound NameCID 58197648
PubChem CID58197648
Molecular FormulaC24H27FN2O2S
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)N(CCF)C1=O
InChIInChI=1S/C24H27FN2O2S/c1-29-19-8-10-23(11-9-19)15-18-7-6-17(5-4-16-2-3-16)14-20(18)24(23)21(28)27(13-12-25)22(30)26-24/h6-7,14,16,19H,2-3,8-13,15H2,1H3,(H,26,30)
InChIKeyNJJFGWYNWSOWNM-UHFFFAOYSA-N
XLogP3.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58197648?
The IUPAC name of CID 58197648 (CID 58197648) is not available.
What is the SMILES notation for CID 58197648?
The canonical SMILES for CID 58197648 is COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)N(CCF)C1=O.
What is the InChIKey of CID 58197648?
The InChIKey is NJJFGWYNWSOWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2S/c1-29-19-8-10-23(11-9-19)15-18-7-6-17(5-4-16-2-3-16)14-20(18)24(23)21(28)27(13-12-25)22(30)26-24/h6-7,14,16,19H,2-3,8-13,15H2,1H3,(H,26,30).
What are the key properties of CID 58197648?
CID 58197648 has a molecular weight of 426.56 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197648 is sourced from PubChem (CID 58197648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).