About N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 23625320) has the molecular formula C27H32N4O4S
and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 23625320 |
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| Molecular Formula | C27H32N4O4S |
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| Molecular Weight | 508.64 g/mol |
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| Exact Mass | 508.21 |
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| IUPAC Name | N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide |
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| SMILES | O=C(CNC(=O)c1cc2ccccc2s1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 |
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| InChI | InChI=1S/C27H32N4O4S/c32-25(19-29-27(34)24-18-21-9-4-5-10-23(21)36-24)30-22(17-20-7-2-1-3-8-20)26(33)28-11-6-12-31-13-15-35-16-14-31/h1-5,7-10,18,22H,6,11-17,19H2,(H,28,33)(H,29,34)(H,30,32)/t22-/m1/s1 |
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| InChIKey | ARVOGOXKCGHJBW-JOCHJYFZSA-N |
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| XLogP | 2.20 |
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| TPSA | 99.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.64 |
| LogP ≤ 5 | 2.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 23625320) is N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is O=C(CNC(=O)c1cc2ccccc2s1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1.
What is the InChIKey of N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ARVOGOXKCGHJBW-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32N4O4S/c32-25(19-29-27(34)24-18-21-9-4-5-10-23(21)36-24)30-22(17-20-7-2-1-3-8-20)26(33)28-11-6-12-31-13-15-35-16-14-31/h1-5,7-10,18,22H,6,11-17,19H2,(H,28,33)(H,29,34)(H,30,32)/t22-/m1/s1.
What are the key properties of N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 2.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23625320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).