CID 123889682

C22H20FN4O4S2- — CID 123889682

IUPAC—
SMILESC=C(Oc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1)c1sc(C(=O)N[S-](=C)=O)cc1N
InChIInChI=1S/C22H20FN4O4S2/c1-12-4-9-16(23)18(10-12)26-22(29)25-14-5-7-15(8-6-14)31-13(2)20-17(24)11-19(32-20)21(28)27-33(3)30/h4-11H,2-3,24H2,1H3,(H2,25,26,29)(H,27,28,30)/q-1
InChIKeyBNUQOUYGLIXZQY-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.51
Rot. Bonds7

About CID 123889682

CID 123889682 (PubChem CID 123889682) has the molecular formula C22H20FN4O4S2- and a molecular weight of 487.56 g/mol.

Molecular Properties

Compound NameCID 123889682
PubChem CID123889682
Molecular FormulaC22H20FN4O4S2-
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC Name—
SMILESC=C(Oc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1)c1sc(C(=O)N[S-](=C)=O)cc1N
InChIInChI=1S/C22H20FN4O4S2/c1-12-4-9-16(23)18(10-12)26-22(29)25-14-5-7-15(8-6-14)31-13(2)20-17(24)11-19(32-20)21(28)27-33(3)30/h4-11H,2-3,24H2,1H3,(H2,25,26,29)(H,27,28,30)/q-1
InChIKeyBNUQOUYGLIXZQY-UHFFFAOYSA-N
XLogP4.51
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123889682?
The IUPAC name of CID 123889682 (CID 123889682) is not available.
What is the SMILES notation for CID 123889682?
The canonical SMILES for CID 123889682 is C=C(Oc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1)c1sc(C(=O)N[S-](=C)=O)cc1N.
What is the InChIKey of CID 123889682?
The InChIKey is BNUQOUYGLIXZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN4O4S2/c1-12-4-9-16(23)18(10-12)26-22(29)25-14-5-7-15(8-6-14)31-13(2)20-17(24)11-19(32-20)21(28)27-33(3)30/h4-11H,2-3,24H2,1H3,(H2,25,26,29)(H,27,28,30)/q-1.
What are the key properties of CID 123889682?
CID 123889682 has a molecular weight of 487.56 g/mol, XLogP of 4.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123889682 is sourced from PubChem (CID 123889682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).