CID 171818928

C17H17BN4O5S — CID 171818928

IUPAC—
SMILES[B]c1cc(C(=O)Nc2nnc(-c3c(C)ccn3C)s2)oc(=O)c1OCCOC
InChIInChI=1S/C17H17BN4O5S/c1-9-4-5-22(2)12(9)15-20-21-17(28-15)19-14(23)11-8-10(18)13(16(24)27-11)26-7-6-25-3/h4-5,8H,6-7H2,1-3H3,(H,19,21,23)
InChIKeyJHHACAIQZFWDAG-UHFFFAOYSA-N
MW400.23 g/mol
LogP0.88
Rot. Bonds7

About CID 171818928

CID 171818928 (PubChem CID 171818928) has the molecular formula C17H17BN4O5S and a molecular weight of 400.23 g/mol.

Molecular Properties

Compound NameCID 171818928
PubChem CID171818928
Molecular FormulaC17H17BN4O5S
Molecular Weight400.23 g/mol
Exact Mass400.10
IUPAC Name—
SMILES[B]c1cc(C(=O)Nc2nnc(-c3c(C)ccn3C)s2)oc(=O)c1OCCOC
InChIInChI=1S/C17H17BN4O5S/c1-9-4-5-22(2)12(9)15-20-21-17(28-15)19-14(23)11-8-10(18)13(16(24)27-11)26-7-6-25-3/h4-5,8H,6-7H2,1-3H3,(H,19,21,23)
InChIKeyJHHACAIQZFWDAG-UHFFFAOYSA-N
XLogP0.88
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171818928?
The IUPAC name of CID 171818928 (CID 171818928) is not available.
What is the SMILES notation for CID 171818928?
The canonical SMILES for CID 171818928 is [B]c1cc(C(=O)Nc2nnc(-c3c(C)ccn3C)s2)oc(=O)c1OCCOC.
What is the InChIKey of CID 171818928?
The InChIKey is JHHACAIQZFWDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BN4O5S/c1-9-4-5-22(2)12(9)15-20-21-17(28-15)19-14(23)11-8-10(18)13(16(24)27-11)26-7-6-25-3/h4-5,8H,6-7H2,1-3H3,(H,19,21,23).
What are the key properties of CID 171818928?
CID 171818928 has a molecular weight of 400.23 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171818928 is sourced from PubChem (CID 171818928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).