CID 174094778

C23H20BClN6S — CID 174094778

IUPAC—
SMILES[B]c1cc(Sc2cnc(N3CCC4(CC3)Cc3cccnc3C4)n3ccnc23)c(Cl)cn1
InChIInChI=1S/C23H20BClN6S/c24-20-10-18(16(25)13-28-20)32-19-14-29-22(31-9-6-27-21(19)31)30-7-3-23(4-8-30)11-15-2-1-5-26-17(15)12-23/h1-2,5-6,9-10,13-14H,3-4,7-8,11-12H2
InChIKeyPEVAWQJNRVYIDN-UHFFFAOYSA-N
MW458.79 g/mol
LogP3.50
Rot. Bonds3

About CID 174094778

CID 174094778 (PubChem CID 174094778) has the molecular formula C23H20BClN6S and a molecular weight of 458.79 g/mol.

Molecular Properties

Compound NameCID 174094778
PubChem CID174094778
Molecular FormulaC23H20BClN6S
Molecular Weight458.79 g/mol
Exact Mass458.13
IUPAC Name—
SMILES[B]c1cc(Sc2cnc(N3CCC4(CC3)Cc3cccnc3C4)n3ccnc23)c(Cl)cn1
InChIInChI=1S/C23H20BClN6S/c24-20-10-18(16(25)13-28-20)32-19-14-29-22(31-9-6-27-21(19)31)30-7-3-23(4-8-30)11-15-2-1-5-26-17(15)12-23/h1-2,5-6,9-10,13-14H,3-4,7-8,11-12H2
InChIKeyPEVAWQJNRVYIDN-UHFFFAOYSA-N
XLogP3.50
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.79
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174094778?
The IUPAC name of CID 174094778 (CID 174094778) is not available.
What is the SMILES notation for CID 174094778?
The canonical SMILES for CID 174094778 is [B]c1cc(Sc2cnc(N3CCC4(CC3)Cc3cccnc3C4)n3ccnc23)c(Cl)cn1.
What is the InChIKey of CID 174094778?
The InChIKey is PEVAWQJNRVYIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BClN6S/c24-20-10-18(16(25)13-28-20)32-19-14-29-22(31-9-6-27-21(19)31)30-7-3-23(4-8-30)11-15-2-1-5-26-17(15)12-23/h1-2,5-6,9-10,13-14H,3-4,7-8,11-12H2.
What are the key properties of CID 174094778?
CID 174094778 has a molecular weight of 458.79 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174094778 is sourced from PubChem (CID 174094778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).