About N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24815578) has the molecular formula C29H30ClFN4O2S
and a molecular weight of 553.10 g/mol. Its IUPAC name is N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 24815578 |
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| Molecular Formula | C29H30ClFN4O2S |
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| Molecular Weight | 553.10 g/mol |
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| Exact Mass | 552.18 |
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| IUPAC Name | N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
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| SMILES | CNC1CCC(N(Cc2cc(-c3ccnc(N)c3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1 |
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| InChI | InChI=1S/C29H30ClFN4O2S/c1-33-20-7-9-21(10-8-20)35(29(36)28-27(30)26-22(31)4-3-5-24(26)38-28)16-19-14-17(6-11-23(19)37-2)18-12-13-34-25(32)15-18/h3-6,11-15,20-21,33H,7-10,16H2,1-2H3,(H2,32,34) |
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| InChIKey | LDOPNTVXNLWJCF-UHFFFAOYSA-N |
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| XLogP | 6.52 |
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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 | 7 |
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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 | 553.10 |
| LogP ≤ 5 | 6.52 |
| 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-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24815578) is N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]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-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccnc(N)c3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1.
What is the InChIKey of N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LDOPNTVXNLWJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O2S/c1-33-20-7-9-21(10-8-20)35(29(36)28-27(30)26-22(31)4-3-5-24(26)38-28)16-19-14-17(6-11-23(19)37-2)18-12-13-34-25(32)15-18/h3-6,11-15,20-21,33H,7-10,16H2,1-2H3,(H2,32,34).
What are the key properties of N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 553.10 g/mol, XLogP of 6.52, 7 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-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24815578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).