3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid

C41H38N4O4S3 — CID 175174296

IUPAC3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid
SMILESCOc1cc(N(C)C)ccc1/C=C/c1ccc(/C=C/c2ccc(/C=C/C3c4ccccc4N(CCCS(=O)(=O)O)c4ccccc43)c3nsnc23)s1
InChIInChI=1S/C41H38N4O4S3/c1-44(2)31-19-15-28(39(27-31)49-3)16-20-32-22-23-33(50-32)21-17-29-13-14-30(41-40(29)42-51-43-41)18-24-34-35-9-4-6-11-37(35)45(25-8-26-52(46,47)48)38-12-7-5-10-36(34)38/h4-7,9-24,27,34H,8,25-26H2,1-3H3,(H,46,47,48)/b20-16+,21-17+,24-18+
InChIKeyJLDFMZPPSXWUPI-XLIKYLRKSA-N
MW746.98 g/mol
LogP9.74
Rot. Bonds12

About 3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid

3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid (PubChem CID 175174296) has the molecular formula C41H38N4O4S3 and a molecular weight of 746.98 g/mol. Its IUPAC name is 3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid
PubChem CID175174296
Molecular FormulaC41H38N4O4S3
Molecular Weight746.98 g/mol
Exact Mass746.21
IUPAC Name3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid
SMILESCOc1cc(N(C)C)ccc1/C=C/c1ccc(/C=C/c2ccc(/C=C/C3c4ccccc4N(CCCS(=O)(=O)O)c4ccccc43)c3nsnc23)s1
InChIInChI=1S/C41H38N4O4S3/c1-44(2)31-19-15-28(39(27-31)49-3)16-20-32-22-23-33(50-32)21-17-29-13-14-30(41-40(29)42-51-43-41)18-24-34-35-9-4-6-11-37(35)45(25-8-26-52(46,47)48)38-12-7-5-10-36(34)38/h4-7,9-24,27,34H,8,25-26H2,1-3H3,(H,46,47,48)/b20-16+,21-17+,24-18+
InChIKeyJLDFMZPPSXWUPI-XLIKYLRKSA-N
XLogP9.74
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid (CID 175174296) is 3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid is COc1cc(N(C)C)ccc1/C=C/c1ccc(/C=C/c2ccc(/C=C/C3c4ccccc4N(CCCS(=O)(=O)O)c4ccccc43)c3nsnc23)s1.
What is the InChIKey of 3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid?
The InChIKey is JLDFMZPPSXWUPI-XLIKYLRKSA-N. The full InChI is InChI=1S/C41H38N4O4S3/c1-44(2)31-19-15-28(39(27-31)49-3)16-20-32-22-23-33(50-32)21-17-29-13-14-30(41-40(29)42-51-43-41)18-24-34-35-9-4-6-11-37(35)45(25-8-26-52(46,47)48)38-12-7-5-10-36(34)38/h4-7,9-24,27,34H,8,25-26H2,1-3H3,(H,46,47,48)/b20-16+,21-17+,24-18+.
What are the key properties of 3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid?
3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid has a molecular weight of 746.98 g/mol, XLogP of 9.74, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9H-acridin-10-yl]propane-1-sulfonic acid is sourced from PubChem (CID 175174296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).