About 3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide
3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide (PubChem CID 59262657) has the molecular formula C27H30N6O4S
and a molecular weight of 534.64 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide.
Molecular Properties
| Compound Name | 3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide |
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| PubChem CID | 59262657 |
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| Molecular Formula | C27H30N6O4S |
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| Molecular Weight | 534.64 g/mol |
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| Exact Mass | 534.20 |
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| IUPAC Name | 3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide |
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| SMILES | COCCNCCC(=O)Nc1cccc(Nc2ncc3ccc4sc(C(=O)N5CCOCC5)cc4c3n2)c1 |
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| InChI | InChI=1S/C27H30N6O4S/c1-36-12-9-28-8-7-24(34)30-19-3-2-4-20(15-19)31-27-29-17-18-5-6-22-21(25(18)32-27)16-23(38-22)26(35)33-10-13-37-14-11-33/h2-6,15-17,28H,7-14H2,1H3,(H,30,34)(H,29,31,32) |
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| InChIKey | LWYWMKSGHRDHCV-UHFFFAOYSA-N |
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| XLogP | 3.63 |
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| TPSA | 117.71 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.64 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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 3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide?
The IUPAC name of 3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide (CID 59262657) is 3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide is COCCNCCC(=O)Nc1cccc(Nc2ncc3ccc4sc(C(=O)N5CCOCC5)cc4c3n2)c1.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide?
The InChIKey is LWYWMKSGHRDHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-36-12-9-28-8-7-24(34)30-19-3-2-4-20(15-19)31-27-29-17-18-5-6-22-21(25(18)32-27)16-23(38-22)26(35)33-10-13-37-14-11-33/h2-6,15-17,28H,7-14H2,1H3,(H,30,34)(H,29,31,32).
What are the key properties of 3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide?
3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide has a molecular weight of 534.64 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 59262657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).