About N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 59027962) has the molecular formula C30H34N4O4S2
and a molecular weight of 578.76 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 59027962 |
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| Molecular Formula | C30H34N4O4S2 |
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| Molecular Weight | 578.76 g/mol |
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| Exact Mass | 578.20 |
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| IUPAC Name | N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide |
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| SMILES | N#Cc1ccccc1S(=O)(=O)N1CCCC(NC(=O)[C@H](CC2CCCC2)NC(=O)c2cc3ccccc3s2)CC1 |
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| InChI | InChI=1S/C30H34N4O4S2/c31-20-23-11-4-6-14-28(23)40(37,38)34-16-7-12-24(15-17-34)32-29(35)25(18-21-8-1-2-9-21)33-30(36)27-19-22-10-3-5-13-26(22)39-27/h3-6,10-11,13-14,19,21,24-25H,1-2,7-9,12,15-18H2,(H,32,35)(H,33,36)/t24?,25-/m0/s1 |
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| InChIKey | ZVMGGJZNYSZARR-BBMPLOMVSA-N |
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| XLogP | 4.81 |
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| TPSA | 119.37 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.76 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (CID 59027962) is N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is N#Cc1ccccc1S(=O)(=O)N1CCCC(NC(=O)[C@H](CC2CCCC2)NC(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZVMGGJZNYSZARR-BBMPLOMVSA-N. The full InChI is InChI=1S/C30H34N4O4S2/c31-20-23-11-4-6-14-28(23)40(37,38)34-16-7-12-24(15-17-34)32-29(35)25(18-21-8-1-2-9-21)33-30(36)27-19-22-10-3-5-13-26(22)39-27/h3-6,10-11,13-14,19,21,24-25H,1-2,7-9,12,15-18H2,(H,32,35)(H,33,36)/t24?,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 578.76 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59027962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).