About (E)-but-2-enedioic acid;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine
(E)-but-2-enedioic acid;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine (PubChem CID 5385036) has the molecular formula C25H25Cl2N3O5S
and a molecular weight of 550.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine |
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| PubChem CID | 5385036 |
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| Molecular Formula | C25H25Cl2N3O5S |
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| Molecular Weight | 550.46 g/mol |
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| Exact Mass | 549.09 |
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| IUPAC Name | (E)-but-2-enedioic acid;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine |
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| SMILES | Clc1ccc2c(c1)C(c1ccccc1Cl)=NCC(SCCN1CCOCC1)=N2.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C21H21Cl2N3OS.C4H4O4/c22-15-5-6-19-17(13-15)21(16-3-1-2-4-18(16)23)24-14-20(25-19)28-12-9-26-7-10-27-11-8-26;5-3(6)1-2-4(7)8/h1-6,13H,7-12,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | GMOXFSJTDXGCHD-WLHGVMLRSA-N |
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| XLogP | 4.65 |
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| TPSA | 111.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.46 |
| LogP ≤ 5 | 4.65 |
| 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;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine?
The IUPAC name of (E)-but-2-enedioic acid;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine (CID 5385036) is (E)-but-2-enedioic acid;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine?
The canonical SMILES for (E)-but-2-enedioic acid;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine is Clc1ccc2c(c1)C(c1ccccc1Cl)=NCC(SCCN1CCOCC1)=N2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine?
The InChIKey is GMOXFSJTDXGCHD-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H21Cl2N3OS.C4H4O4/c22-15-5-6-19-17(13-15)21(16-3-1-2-4-18(16)23)24-14-20(25-19)28-12-9-26-7-10-27-11-8-26;5-3(6)1-2-4(7)8/h1-6,13H,7-12,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine?
(E)-but-2-enedioic acid;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine has a molecular weight of 550.46 g/mol, XLogP of 4.65, 6 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;4-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]morpholine is sourced from PubChem (CID 5385036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).