About (E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol
(E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol (PubChem CID 143265121) has the molecular formula C23H31N3OS2
and a molecular weight of 429.66 g/mol. Its IUPAC name is (E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol.
Molecular Properties
| Compound Name | (E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol |
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| PubChem CID | 143265121 |
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| Molecular Formula | C23H31N3OS2 |
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| Molecular Weight | 429.66 g/mol |
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| Exact Mass | 429.19 |
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| IUPAC Name | (E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol |
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| SMILES | COc1ccc(/C=C/C(CS)NCCNC(/C=C/c2ccc(N)cc2)CS)cc1 |
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| InChI | InChI=1S/C23H31N3OS2/c1-27-23-12-6-19(7-13-23)5-11-22(17-29)26-15-14-25-21(16-28)10-4-18-2-8-20(24)9-3-18/h2-13,21-22,25-26,28-29H,14-17,24H2,1H3/b10-4+,11-5+ |
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| InChIKey | GYOYLQFIYGEPHZ-ZVSIBQGLSA-N |
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| XLogP | 3.78 |
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| TPSA | 59.31 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 429.66 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol?
The IUPAC name of (E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol (CID 143265121) is (E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol.
What is the SMILES notation for (E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol?
The canonical SMILES for (E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol is COc1ccc(/C=C/C(CS)NCCNC(/C=C/c2ccc(N)cc2)CS)cc1.
What is the InChIKey of (E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol?
The InChIKey is GYOYLQFIYGEPHZ-ZVSIBQGLSA-N. The full InChI is InChI=1S/C23H31N3OS2/c1-27-23-12-6-19(7-13-23)5-11-22(17-29)26-15-14-25-21(16-28)10-4-18-2-8-20(24)9-3-18/h2-13,21-22,25-26,28-29H,14-17,24H2,1H3/b10-4+,11-5+.
What are the key properties of (E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol?
(E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol has a molecular weight of 429.66 g/mol, XLogP of 3.78, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol is sourced from PubChem (CID 143265121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).