About N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24985498) has the molecular formula C30H32ClFN4O2S
and a molecular weight of 567.13 g/mol. Its IUPAC name is N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 24985498 |
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| Molecular Formula | C30H32ClFN4O2S |
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| Molecular Weight | 567.13 g/mol |
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| Exact Mass | 566.19 |
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| IUPAC Name | N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
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| SMILES | CCOc1ccc(-c2ccnc(N)c2)cc1CN(C(=O)c1sc2cccc(F)c2c1Cl)C1CCC(NC)CC1 |
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| InChI | InChI=1S/C30H32ClFN4O2S/c1-3-38-24-12-7-18(19-13-14-35-26(33)16-19)15-20(24)17-36(22-10-8-21(34-2)9-11-22)30(37)29-28(31)27-23(32)5-4-6-25(27)39-29/h4-7,12-16,21-22,34H,3,8-11,17H2,1-2H3,(H2,33,35) |
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| InChIKey | YTMBYKFTEWTDJV-UHFFFAOYSA-N |
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| XLogP | 6.91 |
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| TPSA | 80.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.13 |
| LogP ≤ 5 | 6.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24985498) is N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccnc(N)c2)cc1CN(C(=O)c1sc2cccc(F)c2c1Cl)C1CCC(NC)CC1.
What is the InChIKey of N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YTMBYKFTEWTDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O2S/c1-3-38-24-12-7-18(19-13-14-35-26(33)16-19)15-20(24)17-36(22-10-8-21(34-2)9-11-22)30(37)29-28(31)27-23(32)5-4-6-25(27)39-29/h4-7,12-16,21-22,34H,3,8-11,17H2,1-2H3,(H2,33,35).
What are the key properties of N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 567.13 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24985498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).