CID 58197831

C22H28N2O3S — CID 58197831

IUPAC—
SMILESCOC1CCC2(CC1)Oc1ccc(CCC3CC3)cc1C21NC(=S)N(C)C1=O
InChIInChI=1S/C22H28N2O3S/c1-24-19(25)22(23-20(24)28)17-13-15(6-5-14-3-4-14)7-8-18(17)27-21(22)11-9-16(26-2)10-12-21/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,23,28)
InChIKeyYPOFWRGUWJKYHS-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.29
Rot. Bonds4

About CID 58197831

CID 58197831 (PubChem CID 58197831) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol.

Molecular Properties

Compound NameCID 58197831
PubChem CID58197831
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name—
SMILESCOC1CCC2(CC1)Oc1ccc(CCC3CC3)cc1C21NC(=S)N(C)C1=O
InChIInChI=1S/C22H28N2O3S/c1-24-19(25)22(23-20(24)28)17-13-15(6-5-14-3-4-14)7-8-18(17)27-21(22)11-9-16(26-2)10-12-21/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,23,28)
InChIKeyYPOFWRGUWJKYHS-UHFFFAOYSA-N
XLogP3.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197831?
The IUPAC name of CID 58197831 (CID 58197831) is not available.
What is the SMILES notation for CID 58197831?
The canonical SMILES for CID 58197831 is COC1CCC2(CC1)Oc1ccc(CCC3CC3)cc1C21NC(=S)N(C)C1=O.
What is the InChIKey of CID 58197831?
The InChIKey is YPOFWRGUWJKYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-24-19(25)22(23-20(24)28)17-13-15(6-5-14-3-4-14)7-8-18(17)27-21(22)11-9-16(26-2)10-12-21/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,23,28).
What are the key properties of CID 58197831?
CID 58197831 has a molecular weight of 400.54 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197831 is sourced from PubChem (CID 58197831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).