4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid

C47H47N3O4S2 — CID 132500797

IUPAC4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)O)cc5)c5nsnc45)s3)cc2)cc1
InChIInChI=1S/C47H47N3O4S2/c1-3-5-7-9-31-53-39-23-19-37(20-24-39)50(38-21-25-40(26-22-38)54-32-10-8-6-4-2)36-17-15-34(16-18-36)43-29-30-44(55-43)42-28-27-41(45-46(42)49-56-48-45)33-11-13-35(14-12-33)47(51)52/h11-30H,3-10,31-32H2,1-2H3,(H,51,52)
InChIKeyGXWZCHYEPVUTIE-UHFFFAOYSA-N
MW782.04 g/mol
LogP13.84
Rot. Bonds19

About 4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid

4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid (PubChem CID 132500797) has the molecular formula C47H47N3O4S2 and a molecular weight of 782.04 g/mol. Its IUPAC name is 4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
PubChem CID132500797
Molecular FormulaC47H47N3O4S2
Molecular Weight782.04 g/mol
Exact Mass781.30
IUPAC Name4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)O)cc5)c5nsnc45)s3)cc2)cc1
InChIInChI=1S/C47H47N3O4S2/c1-3-5-7-9-31-53-39-23-19-37(20-24-39)50(38-21-25-40(26-22-38)54-32-10-8-6-4-2)36-17-15-34(16-18-36)43-29-30-44(55-43)42-28-27-41(45-46(42)49-56-48-45)33-11-13-35(14-12-33)47(51)52/h11-30H,3-10,31-32H2,1-2H3,(H,51,52)
InChIKeyGXWZCHYEPVUTIE-UHFFFAOYSA-N
XLogP13.84
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.04
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid 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

(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
4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 118465093
2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 132849872
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
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
ethane;4-octoxybenzoic acid
CID 144740890
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177412634
4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
CID 176550817
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid?
The IUPAC name of 4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid (CID 132500797) is 4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid?
The canonical SMILES for 4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)O)cc5)c5nsnc45)s3)cc2)cc1.
What is the InChIKey of 4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid?
The InChIKey is GXWZCHYEPVUTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47N3O4S2/c1-3-5-7-9-31-53-39-23-19-37(20-24-39)50(38-21-25-40(26-22-38)54-32-10-8-6-4-2)36-17-15-34(16-18-36)43-29-30-44(55-43)42-28-27-41(45-46(42)49-56-48-45)33-11-13-35(14-12-33)47(51)52/h11-30H,3-10,31-32H2,1-2H3,(H,51,52).
What are the key properties of 4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid?
4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid has a molecular weight of 782.04 g/mol, XLogP of 13.84, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid is sourced from PubChem (CID 132500797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).