CID 159007960

C22H23FN5O4S- — CID 159007960

IUPAC—
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)/N=[S-](=O)/c2cnn3c2OCCC3)ccn1
InChIInChI=1S/C22H23FN5O4S/c1-13(2)16-10-15(23)11-17(14-5-6-24-19(9-14)31-3)20(16)26-22(29)27-33(30)18-12-25-28-7-4-8-32-21(18)28/h5-6,9-13H,4,7-8H2,1-3H3,(H,26,29)/q-1
InChIKeyOYSWJPPJWRXMKL-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.74
Rot. Bonds5

About CID 159007960

CID 159007960 (PubChem CID 159007960) has the molecular formula C22H23FN5O4S- and a molecular weight of 472.52 g/mol.

Molecular Properties

Compound NameCID 159007960
PubChem CID159007960
Molecular FormulaC22H23FN5O4S-
Molecular Weight472.52 g/mol
Exact Mass472.15
IUPAC Name—
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)/N=[S-](=O)/c2cnn3c2OCCC3)ccn1
InChIInChI=1S/C22H23FN5O4S/c1-13(2)16-10-15(23)11-17(14-5-6-24-19(9-14)31-3)20(16)26-22(29)27-33(30)18-12-25-28-7-4-8-32-21(18)28/h5-6,9-13H,4,7-8H2,1-3H3,(H,26,29)/q-1
InChIKeyOYSWJPPJWRXMKL-UHFFFAOYSA-N
XLogP4.74
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159007960?
The IUPAC name of CID 159007960 (CID 159007960) is not available.
What is the SMILES notation for CID 159007960?
The canonical SMILES for CID 159007960 is COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)/N=[S-](=O)/c2cnn3c2OCCC3)ccn1.
What is the InChIKey of CID 159007960?
The InChIKey is OYSWJPPJWRXMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN5O4S/c1-13(2)16-10-15(23)11-17(14-5-6-24-19(9-14)31-3)20(16)26-22(29)27-33(30)18-12-25-28-7-4-8-32-21(18)28/h5-6,9-13H,4,7-8H2,1-3H3,(H,26,29)/q-1.
What are the key properties of CID 159007960?
CID 159007960 has a molecular weight of 472.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159007960 is sourced from PubChem (CID 159007960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).