(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

C53H59N3O4S3 — CID 132500791

IUPAC(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
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(-c5cc(CCCCCC)c(/C=C/C(=O)O)s5)c5nsnc45)s3)cc2)cc1
InChIInChI=1S/C53H59N3O4S3/c1-4-7-10-13-16-39-37-50(62-48(39)33-34-51(57)58)46-30-29-45(52-53(46)55-63-54-52)49-32-31-47(61-49)38-17-19-40(20-18-38)56(41-21-25-43(26-22-41)59-35-14-11-8-5-2)42-23-27-44(28-24-42)60-36-15-12-9-6-3/h17-34,37H,4-16,35-36H2,1-3H3,(H,57,58)/b34-33+
InChIKeyFBNOYMPPYWMYOT-JEIPZWNWSA-N
MW898.27 g/mol
LogP16.42
Rot. Bonds25

About (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

(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 (PubChem CID 132500791) has the molecular formula C53H59N3O4S3 and a molecular weight of 898.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132500791
Molecular FormulaC53H59N3O4S3
Molecular Weight898.27 g/mol
Exact Mass897.37
IUPAC Name(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
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(-c5cc(CCCCCC)c(/C=C/C(=O)O)s5)c5nsnc45)s3)cc2)cc1
InChIInChI=1S/C53H59N3O4S3/c1-4-7-10-13-16-39-37-50(62-48(39)33-34-51(57)58)46-30-29-45(52-53(46)55-63-54-52)49-32-31-47(61-49)38-17-19-40(20-18-38)56(41-21-25-43(26-22-41)59-35-14-11-8-5-2)42-23-27-44(28-24-42)60-36-15-12-9-6-3/h17-34,37H,4-16,35-36H2,1-3H3,(H,57,58)/b34-33+
InChIKeyFBNOYMPPYWMYOT-JEIPZWNWSA-N
XLogP16.42
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.27
LogP ≤ 516.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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
4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 118465093
4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline
CID 102496312
5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 102130923
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 132849872
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
(E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102431139
methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
CID 88849099
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
CID 176550817
4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 59141197

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(-c5cc(CCCCCC)c(/C=C/C(=O)O)s5)c5nsnc45)s3)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is FBNOYMPPYWMYOT-JEIPZWNWSA-N. The full InChI is InChI=1S/C53H59N3O4S3/c1-4-7-10-13-16-39-37-50(62-48(39)33-34-51(57)58)46-30-29-45(52-53(46)55-63-54-52)49-32-31-47(61-49)38-17-19-40(20-18-38)56(41-21-25-43(26-22-41)59-35-14-11-8-5-2)42-23-27-44(28-24-42)60-36-15-12-9-6-3/h17-34,37H,4-16,35-36H2,1-3H3,(H,57,58)/b34-33+.
What are the key properties of (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?
(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 has a molecular weight of 898.27 g/mol, XLogP of 16.42, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 132500791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).