About 5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate
5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate (PubChem CID 169252104) has the molecular formula C30H33ClN5O3S-
and a molecular weight of 579.15 g/mol. Its IUPAC name is 5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate.
Molecular Properties
| Compound Name | 5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate |
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| PubChem CID | 169252104 |
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| Molecular Formula | C30H33ClN5O3S- |
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| Molecular Weight | 579.15 g/mol |
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| Exact Mass | 578.20 |
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| IUPAC Name | 5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate |
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| SMILES | CCc1cc(N(c2ccc(-c3ccc4nc(N)cnc4c3)cc2)C(C)(C)C)cc(C#N)c1OCCCl.CS(=O)[O-] |
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| InChI | InChI=1S/C29H30ClN5O.CH4O2S/c1-5-19-14-24(15-22(17-31)28(19)36-13-12-30)35(29(2,3)4)23-9-6-20(7-10-23)21-8-11-25-26(16-21)33-18-27(32)34-25;1-4(2)3/h6-11,14-16,18H,5,12-13H2,1-4H3,(H2,32,34);1H3,(H,2,3)/p-1 |
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| InChIKey | SNWIVMLNTUZYRR-UHFFFAOYSA-M |
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| XLogP | 6.36 |
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| TPSA | 128.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.15 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate?
The IUPAC name of 5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate (CID 169252104) is 5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate.
What is the SMILES notation for 5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate?
The canonical SMILES for 5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate is CCc1cc(N(c2ccc(-c3ccc4nc(N)cnc4c3)cc2)C(C)(C)C)cc(C#N)c1OCCCl.CS(=O)[O-].
What is the InChIKey of 5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate?
The InChIKey is SNWIVMLNTUZYRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30ClN5O.CH4O2S/c1-5-19-14-24(15-22(17-31)28(19)36-13-12-30)35(29(2,3)4)23-9-6-20(7-10-23)21-8-11-25-26(16-21)33-18-27(32)34-25;1-4(2)3/h6-11,14-16,18H,5,12-13H2,1-4H3,(H2,32,34);1H3,(H,2,3)/p-1.
What are the key properties of 5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate?
5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate has a molecular weight of 579.15 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoquinoxalin-6-yl)-N-tert-butylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate is sourced from PubChem (CID 169252104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).