CID 144763925

C33H28FN4O5S+ — CID 144763925

IUPAC—
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)[S+](C)(=O)O)c(-c3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc12
InChIInChI=1S/C33H27FN4O5S/c1-35-32(39)30-26-16-24(22-11-14-27-25(15-22)33(40)38(19-36-27)18-20-7-5-4-6-8-20)28(37(2)44(3,41)42)17-29(26)43-31(30)21-9-12-23(34)13-10-21/h4-17,19H,18H2,1-3H3,(H-,35,39,41,42)/p+1
InChIKeyUJELUPXHYDACNG-UHFFFAOYSA-O
MW611.68 g/mol
LogP5.98
Rot. Bonds7

About CID 144763925

CID 144763925 (PubChem CID 144763925) has the molecular formula C33H28FN4O5S+ and a molecular weight of 611.68 g/mol.

Molecular Properties

Compound NameCID 144763925
PubChem CID144763925
Molecular FormulaC33H28FN4O5S+
Molecular Weight611.68 g/mol
Exact Mass611.18
IUPAC Name—
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)[S+](C)(=O)O)c(-c3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc12
InChIInChI=1S/C33H27FN4O5S/c1-35-32(39)30-26-16-24(22-11-14-27-25(15-22)33(40)38(19-36-27)18-20-7-5-4-6-8-20)28(37(2)44(3,41)42)17-29(26)43-31(30)21-9-12-23(34)13-10-21/h4-17,19H,18H2,1-3H3,(H-,35,39,41,42)/p+1
InChIKeyUJELUPXHYDACNG-UHFFFAOYSA-O
XLogP5.98
TPSA117.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 144763925?
The IUPAC name of CID 144763925 (CID 144763925) is not available.
What is the SMILES notation for CID 144763925?
The canonical SMILES for CID 144763925 is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)[S+](C)(=O)O)c(-c3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc12.
What is the InChIKey of CID 144763925?
The InChIKey is UJELUPXHYDACNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H27FN4O5S/c1-35-32(39)30-26-16-24(22-11-14-27-25(15-22)33(40)38(19-36-27)18-20-7-5-4-6-8-20)28(37(2)44(3,41)42)17-29(26)43-31(30)21-9-12-23(34)13-10-21/h4-17,19H,18H2,1-3H3,(H-,35,39,41,42)/p+1.
What are the key properties of CID 144763925?
CID 144763925 has a molecular weight of 611.68 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144763925 is sourced from PubChem (CID 144763925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).