CID 58197600

C23H25FN2O2S — CID 58197600

IUPAC—
SMILESCOC1CCC2(CC1)Cc1cc(F)c(C#CC3CC3)cc1C21NC(=S)N(C)C1=O
InChIInChI=1S/C23H25FN2O2S/c1-26-20(27)23(25-21(26)29)18-11-15(6-5-14-3-4-14)19(24)12-16(18)13-22(23)9-7-17(28-2)8-10-22/h11-12,14,17H,3-4,7-10,13H2,1-2H3,(H,25,29)
InChIKeyHTWGSKFBVHVNKM-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.26
Rot. Bonds1

About CID 58197600

CID 58197600 (PubChem CID 58197600) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol.

Molecular Properties

Compound NameCID 58197600
PubChem CID58197600
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1cc(F)c(C#CC3CC3)cc1C21NC(=S)N(C)C1=O
InChIInChI=1S/C23H25FN2O2S/c1-26-20(27)23(25-21(26)29)18-11-15(6-5-14-3-4-14)19(24)12-16(18)13-22(23)9-7-17(28-2)8-10-22/h11-12,14,17H,3-4,7-10,13H2,1-2H3,(H,25,29)
InChIKeyHTWGSKFBVHVNKM-UHFFFAOYSA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.26
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 58197600?
The IUPAC name of CID 58197600 (CID 58197600) is not available.
What is the SMILES notation for CID 58197600?
The canonical SMILES for CID 58197600 is COC1CCC2(CC1)Cc1cc(F)c(C#CC3CC3)cc1C21NC(=S)N(C)C1=O.
What is the InChIKey of CID 58197600?
The InChIKey is HTWGSKFBVHVNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-26-20(27)23(25-21(26)29)18-11-15(6-5-14-3-4-14)19(24)12-16(18)13-22(23)9-7-17(28-2)8-10-22/h11-12,14,17H,3-4,7-10,13H2,1-2H3,(H,25,29).
What are the key properties of CID 58197600?
CID 58197600 has a molecular weight of 412.53 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197600 is sourced from PubChem (CID 58197600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).