CID 58198115

C23H28N2OS — CID 58198115

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21CCSC(N)=N1
InChIInChI=1S/C23H28N2OS/c1-26-19-8-10-22(11-9-19)15-18-7-6-17(5-4-16-2-3-16)14-20(18)23(22)12-13-27-21(24)25-23/h6-7,14,16,19H,2-3,8-13,15H2,1H3,(H2,24,25)
InChIKeyRYZVINVHWKMZQC-UHFFFAOYSA-N
MW380.56 g/mol
LogP4.23
Rot. Bonds1

About CID 58198115

CID 58198115 (PubChem CID 58198115) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol.

Molecular Properties

Compound NameCID 58198115
PubChem CID58198115
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21CCSC(N)=N1
InChIInChI=1S/C23H28N2OS/c1-26-19-8-10-22(11-9-19)15-18-7-6-17(5-4-16-2-3-16)14-20(18)23(22)12-13-27-21(24)25-23/h6-7,14,16,19H,2-3,8-13,15H2,1H3,(H2,24,25)
InChIKeyRYZVINVHWKMZQC-UHFFFAOYSA-N
XLogP4.23
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58198115?
The IUPAC name of CID 58198115 (CID 58198115) is not available.
What is the SMILES notation for CID 58198115?
The canonical SMILES for CID 58198115 is COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21CCSC(N)=N1.
What is the InChIKey of CID 58198115?
The InChIKey is RYZVINVHWKMZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-26-19-8-10-22(11-9-19)15-18-7-6-17(5-4-16-2-3-16)14-20(18)23(22)12-13-27-21(24)25-23/h6-7,14,16,19H,2-3,8-13,15H2,1H3,(H2,24,25).
What are the key properties of CID 58198115?
CID 58198115 has a molecular weight of 380.56 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198115 is sourced from PubChem (CID 58198115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).