CID 157451831

C22H17BClN4O2S2 — CID 157451831

IUPAC—
SMILESClc1nc2ccccc2[nH]1.O[B]Oc1ccsc1.c1ccc2[nH]c(-c3ccsc3)nc2c1
InChIInChI=1S/C11H8N2S.C7H5ClN2.C4H4BO2S/c1-2-4-10-9(3-1)12-11(13-10)8-5-6-14-7-8;8-7-9-5-3-1-2-4-6(5)10-7;6-5-7-4-1-2-8-3-4/h1-7H,(H,12,13);1-4H,(H,9,10);1-3,6H
InChIKeyOJCGIBQATMQORL-UHFFFAOYSA-N
MW479.80 g/mol
LogP6.16
Rot. Bonds3

About CID 157451831

CID 157451831 (PubChem CID 157451831) has the molecular formula C22H17BClN4O2S2 and a molecular weight of 479.80 g/mol.

Molecular Properties

Compound NameCID 157451831
PubChem CID157451831
Molecular FormulaC22H17BClN4O2S2
Molecular Weight479.80 g/mol
Exact Mass479.06
IUPAC Name—
SMILESClc1nc2ccccc2[nH]1.O[B]Oc1ccsc1.c1ccc2[nH]c(-c3ccsc3)nc2c1
InChIInChI=1S/C11H8N2S.C7H5ClN2.C4H4BO2S/c1-2-4-10-9(3-1)12-11(13-10)8-5-6-14-7-8;8-7-9-5-3-1-2-4-6(5)10-7;6-5-7-4-1-2-8-3-4/h1-7H,(H,12,13);1-4H,(H,9,10);1-3,6H
InChIKeyOJCGIBQATMQORL-UHFFFAOYSA-N
XLogP6.16
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.80
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 157451831?
The IUPAC name of CID 157451831 (CID 157451831) is not available.
What is the SMILES notation for CID 157451831?
The canonical SMILES for CID 157451831 is Clc1nc2ccccc2[nH]1.O[B]Oc1ccsc1.c1ccc2[nH]c(-c3ccsc3)nc2c1.
What is the InChIKey of CID 157451831?
The InChIKey is OJCGIBQATMQORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S.C7H5ClN2.C4H4BO2S/c1-2-4-10-9(3-1)12-11(13-10)8-5-6-14-7-8;8-7-9-5-3-1-2-4-6(5)10-7;6-5-7-4-1-2-8-3-4/h1-7H,(H,12,13);1-4H,(H,9,10);1-3,6H.
What are the key properties of CID 157451831?
CID 157451831 has a molecular weight of 479.80 g/mol, XLogP of 6.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157451831 is sourced from PubChem (CID 157451831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).