JDEBDHJTQMYXRS-UHFFFAOYSA-N

Name: JDEBDHJTQMYXRS-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₄H₁₇ClN₂O₃S — CID 68663499

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole

SMILESCOc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(Cl)c5)o4)cc23)cc1

InChIInChI=1S/C24H17ClN2O3S/c1-28-19-8-5-16(6-9-19)21-13-29-22-10-7-17(12-20(21)22)23-26-27-24(30-23)31-14-15-3-2-4-18(25)11-15/h2-13H,14H2,1H3

InChIKeyJDEBDHJTQMYXRS-UHFFFAOYSA-N

MW448.93 g/mol

LogP7.10

Rot. Bonds6

About JDEBDHJTQMYXRS-UHFFFAOYSA-N

JDEBDHJTQMYXRS-UHFFFAOYSA-N (PubChem CID 68663499) has the molecular formula C₂₄H₁₇ClN₂O₃S and a molecular weight of 448.93 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name	JDEBDHJTQMYXRS-UHFFFAOYSA-N
PubChem CID	68663499
Molecular Formula	C₂₄H₁₇ClN₂O₃S
Molecular Weight	448.93 g/mol
Exact Mass	448.06
IUPAC Name	2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole
SMILES	COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(Cl)c5)o4)cc23)cc1
InChI	InChI=1S/C24H17ClN2O3S/c1-28-19-8-5-16(6-9-19)21-13-29-22-10-7-17(12-20(21)22)23-26-27-24(30-23)31-14-15-3-2-4-18(25)11-15/h2-13H,14H2,1H3
InChIKey	JDEBDHJTQMYXRS-UHFFFAOYSA-N
XLogP	7.10
TPSA	61.29 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.93
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of JDEBDHJTQMYXRS-UHFFFAOYSA-N?

The IUPAC name of JDEBDHJTQMYXRS-UHFFFAOYSA-N (CID 68663499) is 2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole.

What is the SMILES notation for JDEBDHJTQMYXRS-UHFFFAOYSA-N?

The canonical SMILES for JDEBDHJTQMYXRS-UHFFFAOYSA-N is COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(Cl)c5)o4)cc23)cc1.

What is the InChIKey of JDEBDHJTQMYXRS-UHFFFAOYSA-N?

The InChIKey is JDEBDHJTQMYXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3S/c1-28-19-8-5-16(6-9-19)21-13-29-22-10-7-17(12-20(21)22)23-26-27-24(30-23)31-14-15-3-2-4-18(25)11-15/h2-13H,14H2,1H3.

What are the key properties of JDEBDHJTQMYXRS-UHFFFAOYSA-N?

JDEBDHJTQMYXRS-UHFFFAOYSA-N has a molecular weight of 448.93 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for JDEBDHJTQMYXRS-UHFFFAOYSA-N is sourced from PubChem (CID 68663499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 68663499 — identifiers, structure, computed properties (public domain)

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