About (E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine
(E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine (PubChem CID 45046968) has the molecular formula C28H27ClN4O4S
and a molecular weight of 551.07 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine |
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| PubChem CID | 45046968 |
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| Molecular Formula | C28H27ClN4O4S |
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| Molecular Weight | 551.07 g/mol |
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| Exact Mass | 550.14 |
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| IUPAC Name | (E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine |
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| SMILES | Clc1ccc2c(c1)SCc1ccccc1/C2=C/CN1CCN(c2ncccn2)CC1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C24H23ClN4S.C4H4O4/c25-19-6-7-22-21(20-5-2-1-4-18(20)17-30-23(22)16-19)8-11-28-12-14-29(15-13-28)24-26-9-3-10-27-24;5-3(6)1-2-4(7)8/h1-10,16H,11-15,17H2;1-2H,(H,5,6)(H,7,8)/b21-8-;2-1+ |
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| InChIKey | LTRRNUZDPSVFSC-KOBSICCQSA-N |
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| XLogP | 4.70 |
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| TPSA | 106.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.07 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine?
The IUPAC name of (E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine (CID 45046968) is (E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for (E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine is Clc1ccc2c(c1)SCc1ccccc1/C2=C/CN1CCN(c2ncccn2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine?
The InChIKey is LTRRNUZDPSVFSC-KOBSICCQSA-N. The full InChI is InChI=1S/C24H23ClN4S.C4H4O4/c25-19-6-7-22-21(20-5-2-1-4-18(20)17-30-23(22)16-19)8-11-28-12-14-29(15-13-28)24-26-9-3-10-27-24;5-3(6)1-2-4(7)8/h1-10,16H,11-15,17H2;1-2H,(H,5,6)(H,7,8)/b21-8-;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine?
(E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine has a molecular weight of 551.07 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 45046968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).