CID 173477493

C18H19BFN3O4S — CID 173477493

IUPAC—
SMILES[B]c1nc(-c2cncc(F)c2)sc1N(C(=O)O/C(C)=C/C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H19BFN3O4S/c1-6-10(2)26-16(24)23(17(25)27-18(3,4)5)15-13(19)22-14(28-15)11-7-12(20)9-21-8-11/h6-9H,1-5H3/b10-6+
InChIKeyIONRXAISZGHXPS-UXBLZVDNSA-N
MW403.24 g/mol
LogP3.94
Rot. Bonds3

About CID 173477493

CID 173477493 (PubChem CID 173477493) has the molecular formula C18H19BFN3O4S and a molecular weight of 403.24 g/mol.

Molecular Properties

Compound NameCID 173477493
PubChem CID173477493
Molecular FormulaC18H19BFN3O4S
Molecular Weight403.24 g/mol
Exact Mass403.12
IUPAC Name—
SMILES[B]c1nc(-c2cncc(F)c2)sc1N(C(=O)O/C(C)=C/C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H19BFN3O4S/c1-6-10(2)26-16(24)23(17(25)27-18(3,4)5)15-13(19)22-14(28-15)11-7-12(20)9-21-8-11/h6-9H,1-5H3/b10-6+
InChIKeyIONRXAISZGHXPS-UXBLZVDNSA-N
XLogP3.94
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173477493?
The IUPAC name of CID 173477493 (CID 173477493) is not available.
What is the SMILES notation for CID 173477493?
The canonical SMILES for CID 173477493 is [B]c1nc(-c2cncc(F)c2)sc1N(C(=O)O/C(C)=C/C)C(=O)OC(C)(C)C.
What is the InChIKey of CID 173477493?
The InChIKey is IONRXAISZGHXPS-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H19BFN3O4S/c1-6-10(2)26-16(24)23(17(25)27-18(3,4)5)15-13(19)22-14(28-15)11-7-12(20)9-21-8-11/h6-9H,1-5H3/b10-6+.
What are the key properties of CID 173477493?
CID 173477493 has a molecular weight of 403.24 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173477493 is sourced from PubChem (CID 173477493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).