CID 89293156

C33H32F3N6O5S- — CID 89293156

IUPAC—
SMILESCCOC(=O)/N=[S-](=O)/c1ccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)c(NC(C)CO)n2)cc1
InChIInChI=1S/C33H32F3N6O5S/c1-3-47-31(45)42-48(46)26-13-11-25(12-14-26)40-30-37-18-27(28(41-30)38-20(2)19-43)21-7-9-24(10-8-21)39-29(44)32(15-16-32)22-5-4-6-23(17-22)33(34,35)36/h4-14,17-18,20,43H,3,15-16,19H2,1-2H3,(H,39,44)(H2,37,38,40,41)/q-1
InChIKeyCEBDDCSRLFBEJR-UHFFFAOYSA-N
MW681.72 g/mol
LogP7.03
Rot. Bonds11

About CID 89293156

CID 89293156 (PubChem CID 89293156) has the molecular formula C33H32F3N6O5S- and a molecular weight of 681.72 g/mol.

Molecular Properties

Compound NameCID 89293156
PubChem CID89293156
Molecular FormulaC33H32F3N6O5S-
Molecular Weight681.72 g/mol
Exact Mass681.21
IUPAC Name—
SMILESCCOC(=O)/N=[S-](=O)/c1ccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)c(NC(C)CO)n2)cc1
InChIInChI=1S/C33H32F3N6O5S/c1-3-47-31(45)42-48(46)26-13-11-25(12-14-26)40-30-37-18-27(28(41-30)38-20(2)19-43)21-7-9-24(10-8-21)39-29(44)32(15-16-32)22-5-4-6-23(17-22)33(34,35)36/h4-14,17-18,20,43H,3,15-16,19H2,1-2H3,(H,39,44)(H2,37,38,40,41)/q-1
InChIKeyCEBDDCSRLFBEJR-UHFFFAOYSA-N
XLogP7.03
TPSA154.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.72
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 89293156?
The IUPAC name of CID 89293156 (CID 89293156) is not available.
What is the SMILES notation for CID 89293156?
The canonical SMILES for CID 89293156 is CCOC(=O)/N=[S-](=O)/c1ccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)c(NC(C)CO)n2)cc1.
What is the InChIKey of CID 89293156?
The InChIKey is CEBDDCSRLFBEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N6O5S/c1-3-47-31(45)42-48(46)26-13-11-25(12-14-26)40-30-37-18-27(28(41-30)38-20(2)19-43)21-7-9-24(10-8-21)39-29(44)32(15-16-32)22-5-4-6-23(17-22)33(34,35)36/h4-14,17-18,20,43H,3,15-16,19H2,1-2H3,(H,39,44)(H2,37,38,40,41)/q-1.
What are the key properties of CID 89293156?
CID 89293156 has a molecular weight of 681.72 g/mol, XLogP of 7.03, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89293156 is sourced from PubChem (CID 89293156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).