CID 162309654

C33H33FN4O4S2 — CID 162309654

IUPAC—
SMILESCCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccc(C)cc4)c3)c(Cc3ccc([SH+](=O)[O-])cc3F)c2CC2CC2)n1.N
InChIInChI=1S/C33H30FN3O4S2.H3N/c1-3-41-32(38)29-19-42-33(35-29)37-30(15-21-9-10-21)27(17-24-13-14-26(43(39)40)18-28(24)34)31(36-37)25-6-4-5-23(16-25)22-11-7-20(2)8-12-22;/h4-8,11-14,16,18-19,21,43H,3,9-10,15,17H2,1-2H3;1H3
InChIKeyFLBTXPOXTIUPCK-UHFFFAOYSA-N
MW632.78 g/mol
LogP7.18
Rot. Bonds10

About CID 162309654

CID 162309654 (PubChem CID 162309654) has the molecular formula C33H33FN4O4S2 and a molecular weight of 632.78 g/mol.

Molecular Properties

Compound NameCID 162309654
PubChem CID162309654
Molecular FormulaC33H33FN4O4S2
Molecular Weight632.78 g/mol
Exact Mass632.19
IUPAC Name—
SMILESCCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccc(C)cc4)c3)c(Cc3ccc([SH+](=O)[O-])cc3F)c2CC2CC2)n1.N
InChIInChI=1S/C33H30FN3O4S2.H3N/c1-3-41-32(38)29-19-42-33(35-29)37-30(15-21-9-10-21)27(17-24-13-14-26(43(39)40)18-28(24)34)31(36-37)25-6-4-5-23(16-25)22-11-7-20(2)8-12-22;/h4-8,11-14,16,18-19,21,43H,3,9-10,15,17H2,1-2H3;1H3
InChIKeyFLBTXPOXTIUPCK-UHFFFAOYSA-N
XLogP7.18
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162309654?
The IUPAC name of CID 162309654 (CID 162309654) is not available.
What is the SMILES notation for CID 162309654?
The canonical SMILES for CID 162309654 is CCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccc(C)cc4)c3)c(Cc3ccc([SH+](=O)[O-])cc3F)c2CC2CC2)n1.N.
What is the InChIKey of CID 162309654?
The InChIKey is FLBTXPOXTIUPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O4S2.H3N/c1-3-41-32(38)29-19-42-33(35-29)37-30(15-21-9-10-21)27(17-24-13-14-26(43(39)40)18-28(24)34)31(36-37)25-6-4-5-23(16-25)22-11-7-20(2)8-12-22;/h4-8,11-14,16,18-19,21,43H,3,9-10,15,17H2,1-2H3;1H3.
What are the key properties of CID 162309654?
CID 162309654 has a molecular weight of 632.78 g/mol, XLogP of 7.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162309654 is sourced from PubChem (CID 162309654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).