4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

C28H28N2OS3 — CID 118465093

IUPAC4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4cccs4)c4nsnc34)s2)cc1
InChIInChI=1S/C28H28N2OS3/c1-2-3-4-5-6-7-18-31-21-12-10-20(11-13-21)24-16-17-26(33-24)23-15-14-22(25-9-8-19-32-25)27-28(23)30-34-29-27/h8-17,19H,2-7,18H2,1H3
InChIKeyALKXVOFJUDTGPT-UHFFFAOYSA-N
MW504.75 g/mol
LogP9.55
Rot. Bonds11

About 4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 118465093) has the molecular formula C28H28N2OS3 and a molecular weight of 504.75 g/mol. Its IUPAC name is 4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
PubChem CID118465093
Molecular FormulaC28H28N2OS3
Molecular Weight504.75 g/mol
Exact Mass504.14
IUPAC Name4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4cccs4)c4nsnc34)s2)cc1
InChIInChI=1S/C28H28N2OS3/c1-2-3-4-5-6-7-18-31-21-12-10-20(11-13-21)24-16-17-26(33-24)23-15-14-22(25-9-8-19-32-25)27-28(23)30-34-29-27/h8-17,19H,2-7,18H2,1H3
InChIKeyALKXVOFJUDTGPT-UHFFFAOYSA-N
XLogP9.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132500797
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 102583438
5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
CID 102306399
7,8-didecoxy-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine
CID 102340610
4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 122394214
(E)-3-[5-[7-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]prop-2-enoic acid
CID 132500791
trimethyl-[4-[5-[4-[5-(4-trimethylsilyloxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenoxy]silane
CID 123385458
2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
CID 10863935
4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 118150181
4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
CID 145096289
2-(4-octoxyphenyl)-5-[7-[5-[5-[7-[5-[5-[7-[5-(4-octoxyphenyl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102048532

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (CID 118465093) is 4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4cccs4)c4nsnc34)s2)cc1.
What is the InChIKey of 4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The InChIKey is ALKXVOFJUDTGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2OS3/c1-2-3-4-5-6-7-18-31-21-12-10-20(11-13-21)24-16-17-26(33-24)23-15-14-22(25-9-8-19-32-25)27-28(23)30-34-29-27/h8-17,19H,2-7,18H2,1H3.
What are the key properties of 4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 504.75 g/mol, XLogP of 9.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 118465093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).