6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine

C26H16ClN3OS2 — CID 90293554

IUPAC6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine
SMILESClCc1nc(-c2ccc(-c3ccccc3)s2)c2nonc2c1-c1ccc(-c2ccccc2)s1
InChIInChI=1S/C26H16ClN3OS2/c27-15-18-23(21-13-11-19(32-21)16-7-3-1-4-8-16)25-26(30-31-29-25)24(28-18)22-14-12-20(33-22)17-9-5-2-6-10-17/h1-14H,15H2
InChIKeyDKJSIXCWFAWLJB-UHFFFAOYSA-N
MW486.02 g/mol
LogP8.15
Rot. Bonds5

About 6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine

6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine (PubChem CID 90293554) has the molecular formula C26H16ClN3OS2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine
PubChem CID90293554
Molecular FormulaC26H16ClN3OS2
Molecular Weight486.02 g/mol
Exact Mass485.04
IUPAC Name6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine
SMILESClCc1nc(-c2ccc(-c3ccccc3)s2)c2nonc2c1-c1ccc(-c2ccccc2)s1
InChIInChI=1S/C26H16ClN3OS2/c27-15-18-23(21-13-11-19(32-21)16-7-3-1-4-8-16)25-26(30-31-29-25)24(28-18)22-14-12-20(33-22)17-9-5-2-6-10-17/h1-14H,15H2
InChIKeyDKJSIXCWFAWLJB-UHFFFAOYSA-N
XLogP8.15
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine?
The IUPAC name of 6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine (CID 90293554) is 6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine.
What is the SMILES notation for 6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine?
The canonical SMILES for 6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine is ClCc1nc(-c2ccc(-c3ccccc3)s2)c2nonc2c1-c1ccc(-c2ccccc2)s1.
What is the InChIKey of 6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine?
The InChIKey is DKJSIXCWFAWLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClN3OS2/c27-15-18-23(21-13-11-19(32-21)16-7-3-1-4-8-16)25-26(30-31-29-25)24(28-18)22-14-12-20(33-22)17-9-5-2-6-10-17/h1-14H,15H2.
What are the key properties of 6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine?
6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine has a molecular weight of 486.02 g/mol, XLogP of 8.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4,7-bis(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine is sourced from PubChem (CID 90293554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).