bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate

C34H36N4O6S3 — CID 101213539

IUPACbis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate
SMILESCCCCCCSc1nnc(-c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(-c5nnc(SCCCCCC)o5)cc4)s3)cc2)o1
InChIInChI=1S/C34H36N4O6S3/c1-3-5-7-9-21-45-33-37-35-29(43-33)23-11-15-25(16-12-23)41-31(39)27-19-20-28(47-27)32(40)42-26-17-13-24(14-18-26)30-36-38-34(44-30)46-22-10-8-6-4-2/h11-20H,3-10,21-22H2,1-2H3
InChIKeyTXWJFMMCYYMXGN-UHFFFAOYSA-N
MW692.89 g/mol
LogP9.63
Rot. Bonds18

About bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate

bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate (PubChem CID 101213539) has the molecular formula C34H36N4O6S3 and a molecular weight of 692.89 g/mol. Its IUPAC name is bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namebis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate
PubChem CID101213539
Molecular FormulaC34H36N4O6S3
Molecular Weight692.89 g/mol
Exact Mass692.18
IUPAC Namebis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate
SMILESCCCCCCSc1nnc(-c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(-c5nnc(SCCCCCC)o5)cc4)s3)cc2)o1
InChIInChI=1S/C34H36N4O6S3/c1-3-5-7-9-21-45-33-37-35-29(43-33)23-11-15-25(16-12-23)41-31(39)27-19-20-28(47-27)32(40)42-26-17-13-24(14-18-26)30-36-38-34(44-30)46-22-10-8-6-4-2/h11-20H,3-10,21-22H2,1-2H3
InChIKeyTXWJFMMCYYMXGN-UHFFFAOYSA-N
XLogP9.63
TPSA130.44 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate 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

bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate
CID 101213549
[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
CID 100965806
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 54590696
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
4-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568659
bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate
CID 3446109
ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 78790026
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 101463030
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3298737
hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 19205113

Frequently Asked Questions

What is the IUPAC name of bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate?
The IUPAC name of bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate (CID 101213539) is bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate.
What is the SMILES notation for bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate?
The canonical SMILES for bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate is CCCCCCSc1nnc(-c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(-c5nnc(SCCCCCC)o5)cc4)s3)cc2)o1.
What is the InChIKey of bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate?
The InChIKey is TXWJFMMCYYMXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6S3/c1-3-5-7-9-21-45-33-37-35-29(43-33)23-11-15-25(16-12-23)41-31(39)27-19-20-28(47-27)32(40)42-26-17-13-24(14-18-26)30-36-38-34(44-30)46-22-10-8-6-4-2/h11-20H,3-10,21-22H2,1-2H3.
What are the key properties of bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate?
bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate has a molecular weight of 692.89 g/mol, XLogP of 9.63, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate is sourced from PubChem (CID 101213539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).