CID 88955622

C21H22N2O3S — CID 88955622

IUPAC—
SMILESCOC1CCC2(CC1)Oc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C21H22N2O3S/c1-25-15-8-10-20(11-9-15)21(18(24)22-19(27)23-21)16-12-14(5-4-13-2-3-13)6-7-17(16)26-20/h6-7,12-13,15H,2-3,8-11H2,1H3,(H2,22,23,24,27)
InChIKeyBMEANNPXZOFNMP-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.37
Rot. Bonds1

About CID 88955622

CID 88955622 (PubChem CID 88955622) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol.

Molecular Properties

Compound NameCID 88955622
PubChem CID88955622
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name—
SMILESCOC1CCC2(CC1)Oc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C21H22N2O3S/c1-25-15-8-10-20(11-9-15)21(18(24)22-19(27)23-21)16-12-14(5-4-13-2-3-13)6-7-17(16)26-20/h6-7,12-13,15H,2-3,8-11H2,1H3,(H2,22,23,24,27)
InChIKeyBMEANNPXZOFNMP-UHFFFAOYSA-N
XLogP2.37
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 88955622?
The IUPAC name of CID 88955622 (CID 88955622) is not available.
What is the SMILES notation for CID 88955622?
The canonical SMILES for CID 88955622 is COC1CCC2(CC1)Oc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O.
What is the InChIKey of CID 88955622?
The InChIKey is BMEANNPXZOFNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-25-15-8-10-20(11-9-15)21(18(24)22-19(27)23-21)16-12-14(5-4-13-2-3-13)6-7-17(16)26-20/h6-7,12-13,15H,2-3,8-11H2,1H3,(H2,22,23,24,27).
What are the key properties of CID 88955622?
CID 88955622 has a molecular weight of 382.49 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88955622 is sourced from PubChem (CID 88955622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).