About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile (PubChem CID 25181191) has the molecular formula C29H30ClN7S
and a molecular weight of 544.13 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile.
Molecular Properties
| Compound Name | 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile |
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| PubChem CID | 25181191 |
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| Molecular Formula | C29H30ClN7S |
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| Molecular Weight | 544.13 g/mol |
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| Exact Mass | 543.20 |
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| IUPAC Name | 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile |
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| SMILES | CN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1 |
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| InChI | InChI=1S/C29H30ClN7S/c1-35-13-15-37(16-14-35)11-4-3-5-21-6-8-24-26(17-21)33-20-22(19-31)28(24)34-23-7-9-27(25(30)18-23)38-29-32-10-12-36(29)2/h3,5-10,12,17-18,20H,4,11,13-16H2,1-2H3,(H,33,34)/b5-3+ |
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| InChIKey | PRHQVPODPKBPSI-HWKANZROSA-N |
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| XLogP | 6.04 |
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| TPSA | 73.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.13 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile (CID 25181191) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile is CN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile?
The InChIKey is PRHQVPODPKBPSI-HWKANZROSA-N. The full InChI is InChI=1S/C29H30ClN7S/c1-35-13-15-37(16-14-35)11-4-3-5-21-6-8-24-26(17-21)33-20-22(19-31)28(24)34-23-7-9-27(25(30)18-23)38-29-32-10-12-36(29)2/h3,5-10,12,17-18,20H,4,11,13-16H2,1-2H3,(H,33,34)/b5-3+.
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile has a molecular weight of 544.13 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 25181191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).