About N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 59766899) has the molecular formula C30H33ClN4O2S
and a molecular weight of 549.14 g/mol. Its IUPAC name is N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 59766899 |
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| Molecular Formula | C30H33ClN4O2S |
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| Molecular Weight | 549.14 g/mol |
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| Exact Mass | 548.20 |
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| IUPAC Name | N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
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| SMILES | CCOc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1 |
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| InChI | InChI=1S/C30H33ClN4O2S/c1-3-37-25-14-8-19(20-9-15-27(32)34-17-20)16-21(25)18-35(23-12-10-22(33-2)11-13-23)30(36)29-28(31)24-6-4-5-7-26(24)38-29/h4-9,14-17,22-23,33H,3,10-13,18H2,1-2H3,(H2,32,34) |
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| InChIKey | AMNIDUQKGSLYFT-UHFFFAOYSA-N |
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| XLogP | 6.77 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.14 |
| LogP ≤ 5 | 6.77 |
| 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-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 59766899) is N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.
What is the InChIKey of N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is AMNIDUQKGSLYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O2S/c1-3-37-25-14-8-19(20-9-15-27(32)34-17-20)16-21(25)18-35(23-12-10-22(33-2)11-13-23)30(36)29-28(31)24-6-4-5-7-26(24)38-29/h4-9,14-17,22-23,33H,3,10-13,18H2,1-2H3,(H2,32,34).
What are the key properties of N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 549.14 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59766899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).