CID 162325690

C32H30F2N4O4S2 — CID 162325690

IUPAC—
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)c(-c4ccc(C)cc4)c3)c(Cc3ccc([SH+](=O)[O-])c(F)c3)c2C2CC2)n1.N
InChIInChI=1S/C32H27F2N3O4S2.H3N/c1-3-41-31(38)27-17-42-32(35-27)37-30(21-9-10-21)24(14-19-6-13-28(43(39)40)26(34)15-19)29(36-37)22-11-12-25(33)23(16-22)20-7-4-18(2)5-8-20;/h4-8,11-13,15-17,21,43H,3,9-10,14H2,1-2H3;1H3
InChIKeyUOMKKFKUMSPFEK-UHFFFAOYSA-N
MW636.75 g/mol
LogP7.24
Rot. Bonds9

About CID 162325690

CID 162325690 (PubChem CID 162325690) has the molecular formula C32H30F2N4O4S2 and a molecular weight of 636.75 g/mol.

Molecular Properties

Compound NameCID 162325690
PubChem CID162325690
Molecular FormulaC32H30F2N4O4S2
Molecular Weight636.75 g/mol
Exact Mass636.17
IUPAC Name—
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)c(-c4ccc(C)cc4)c3)c(Cc3ccc([SH+](=O)[O-])c(F)c3)c2C2CC2)n1.N
InChIInChI=1S/C32H27F2N3O4S2.H3N/c1-3-41-31(38)27-17-42-32(35-27)37-30(21-9-10-21)24(14-19-6-13-28(43(39)40)26(34)15-19)29(36-37)22-11-12-25(33)23(16-22)20-7-4-18(2)5-8-20;/h4-8,11-13,15-17,21,43H,3,9-10,14H2,1-2H3;1H3
InChIKeyUOMKKFKUMSPFEK-UHFFFAOYSA-N
XLogP7.24
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 57.24
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 162325690?
The IUPAC name of CID 162325690 (CID 162325690) is not available.
What is the SMILES notation for CID 162325690?
The canonical SMILES for CID 162325690 is CCOC(=O)c1csc(-n2nc(-c3ccc(F)c(-c4ccc(C)cc4)c3)c(Cc3ccc([SH+](=O)[O-])c(F)c3)c2C2CC2)n1.N.
What is the InChIKey of CID 162325690?
The InChIKey is UOMKKFKUMSPFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N3O4S2.H3N/c1-3-41-31(38)27-17-42-32(35-27)37-30(21-9-10-21)24(14-19-6-13-28(43(39)40)26(34)15-19)29(36-37)22-11-12-25(33)23(16-22)20-7-4-18(2)5-8-20;/h4-8,11-13,15-17,21,43H,3,9-10,14H2,1-2H3;1H3.
What are the key properties of CID 162325690?
CID 162325690 has a molecular weight of 636.75 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162325690 is sourced from PubChem (CID 162325690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).