2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole

C34H37ClN2O3S — CID 102485142

IUPAC2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCCCOc1ccc(-c2nnc(-c3ccc(-c4sc5cc(OCCCCCC)ccc5c4Cl)cc3)o2)cc1
InChIInChI=1S/C34H37ClN2O3S/c1-3-5-7-9-21-38-27-17-15-26(16-18-27)34-37-36-33(40-34)25-13-11-24(12-14-25)32-31(35)29-20-19-28(23-30(29)41-32)39-22-10-8-6-4-2/h11-20,23H,3-10,21-22H2,1-2H3
InChIKeyVFRLFRDGUUZQCX-UHFFFAOYSA-N
MW589.20 g/mol
LogP10.86
Rot. Bonds15

About 2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole

2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole (PubChem CID 102485142) has the molecular formula C34H37ClN2O3S and a molecular weight of 589.20 g/mol. Its IUPAC name is 2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole
PubChem CID102485142
Molecular FormulaC34H37ClN2O3S
Molecular Weight589.20 g/mol
Exact Mass588.22
IUPAC Name2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCCCOc1ccc(-c2nnc(-c3ccc(-c4sc5cc(OCCCCCC)ccc5c4Cl)cc3)o2)cc1
InChIInChI=1S/C34H37ClN2O3S/c1-3-5-7-9-21-38-27-17-15-26(16-18-27)34-37-36-33(40-34)25-13-11-24(12-14-25)32-31(35)29-20-19-28(23-30(29)41-32)39-22-10-8-6-4-2/h11-20,23H,3-10,21-22H2,1-2H3
InChIKeyVFRLFRDGUUZQCX-UHFFFAOYSA-N
XLogP10.86
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.20
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 102420099
2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102389627
2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102441025
2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 101367535
2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 101405011
2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
CID 50936800
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
4-[(E)-2-[4-[5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenol
CID 136773205

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole (CID 102485142) is 2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole is CCCCCCOc1ccc(-c2nnc(-c3ccc(-c4sc5cc(OCCCCCC)ccc5c4Cl)cc3)o2)cc1.
What is the InChIKey of 2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is VFRLFRDGUUZQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN2O3S/c1-3-5-7-9-21-38-27-17-15-26(16-18-27)34-37-36-33(40-34)25-13-11-24(12-14-25)32-31(35)29-20-19-28(23-30(29)41-32)39-22-10-8-6-4-2/h11-20,23H,3-10,21-22H2,1-2H3.
What are the key properties of 2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole?
2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 589.20 g/mol, XLogP of 10.86, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-6-hexoxy-1-benzothiophen-2-yl)phenyl]-5-(4-hexoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 102485142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).