CID 148517097

C24H30F3NO2S — CID 148517097

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(CCC(F)(F)F)cc1C21NC(=S)C(C(C)C)C1=O
InChIInChI=1S/C24H30F3NO2S/c1-14(2)19-20(29)24(28-21(19)31)18-12-15(6-11-23(25,26)27)4-5-16(18)13-22(24)9-7-17(30-3)8-10-22/h4-5,12,14,17,19H,6-11,13H2,1-3H3,(H,28,31)
InChIKeyMNQVTSVDACNVNB-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.28
Rot. Bonds4

About CID 148517097

CID 148517097 (PubChem CID 148517097) has the molecular formula C24H30F3NO2S and a molecular weight of 453.57 g/mol.

Molecular Properties

Compound NameCID 148517097
PubChem CID148517097
Molecular FormulaC24H30F3NO2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(CCC(F)(F)F)cc1C21NC(=S)C(C(C)C)C1=O
InChIInChI=1S/C24H30F3NO2S/c1-14(2)19-20(29)24(28-21(19)31)18-12-15(6-11-23(25,26)27)4-5-16(18)13-22(24)9-7-17(30-3)8-10-22/h4-5,12,14,17,19H,6-11,13H2,1-3H3,(H,28,31)
InChIKeyMNQVTSVDACNVNB-UHFFFAOYSA-N
XLogP5.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 148517097 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 148517097?
The IUPAC name of CID 148517097 (CID 148517097) is not available.
What is the SMILES notation for CID 148517097?
The canonical SMILES for CID 148517097 is COC1CCC2(CC1)Cc1ccc(CCC(F)(F)F)cc1C21NC(=S)C(C(C)C)C1=O.
What is the InChIKey of CID 148517097?
The InChIKey is MNQVTSVDACNVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO2S/c1-14(2)19-20(29)24(28-21(19)31)18-12-15(6-11-23(25,26)27)4-5-16(18)13-22(24)9-7-17(30-3)8-10-22/h4-5,12,14,17,19H,6-11,13H2,1-3H3,(H,28,31).
What are the key properties of CID 148517097?
CID 148517097 has a molecular weight of 453.57 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148517097 is sourced from PubChem (CID 148517097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).