About (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide
(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 42170279) has the molecular formula C26H27FN4OS2
and a molecular weight of 494.66 g/mol. Its IUPAC name is (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide |
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| PubChem CID | 42170279 |
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| Molecular Formula | C26H27FN4OS2 |
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| Molecular Weight | 494.66 g/mol |
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| Exact Mass | 494.16 |
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| IUPAC Name | (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide |
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| SMILES | CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1ccc(F)cc1 |
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| InChI | InChI=1S/C26H27FN4OS2/c1-29-12-11-28-26(29)34-22-14-23(31(17-22)15-18-7-9-20(27)10-8-18)25(32)30(2)16-21-13-19-5-3-4-6-24(19)33-21/h3-13,22-23H,14-17H2,1-2H3/t22-,23+/m1/s1 |
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| InChIKey | PHTUYTCKKRKNNV-PKTZIBPZSA-N |
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| XLogP | 5.17 |
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| TPSA | 41.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.66 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide (CID 42170279) is (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide is CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is PHTUYTCKKRKNNV-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H27FN4OS2/c1-29-12-11-28-26(29)34-22-14-23(31(17-22)15-18-7-9-20(27)10-8-18)25(32)30(2)16-21-13-19-5-3-4-6-24(19)33-21/h3-13,22-23H,14-17H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42170279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).