[(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate

C37H41N3O6S — CID 162463552

About [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate

[(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate (PubChem CID 162463552) has the molecular formula C37H41N3O6S and a molecular weight of 655.82 g/mol. Its IUPAC name is [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate
• PubChem CID: 162463552
• Molecular Formula: C37H41N3O6S
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.27
• IUPAC Name: [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate
• SMILES: CCC1(CC)c2ccc(C(=O)/C(CCCCN=C=O)=N/OC(=O)c3cccs3)cc2-c2cc(C(=O)C(C)(C)N3CCOCC3)ccc21
• InChI: InChI=1S/C37H41N3O6S/c1-5-37(6-2)29-14-12-25(33(42)31(10-7-8-16-38-24-41)39-46-35(44)32-11-9-21-47-32)22-27(29)28-23-26(13-15-30(28)37)34(43)36(3,4)40-17-19-45-20-18-40/h9,11-15,21-23H,5-8,10,16-20H2,1-4H3/b39-31+
• InChIKey: DYWMVFXRGLUDBB-KGHBKMJJSA-N
• XLogP: 7.03
• TPSA: 114.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate?

The IUPAC name of [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate (CID 162463552) is [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate.

What is the SMILES notation for [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate?

The canonical SMILES for [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate is CCC1(CC)c2ccc(C(=O)/C(CCCCN=C=O)=N/OC(=O)c3cccs3)cc2-c2cc(C(=O)C(C)(C)N3CCOCC3)ccc21.

What is the InChIKey of [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate?

The InChIKey is DYWMVFXRGLUDBB-KGHBKMJJSA-N. The full InChI is InChI=1S/C37H41N3O6S/c1-5-37(6-2)29-14-12-25(33(42)31(10-7-8-16-38-24-41)39-46-35(44)32-11-9-21-47-32)22-27(29)28-23-26(13-15-30(28)37)34(43)36(3,4)40-17-19-45-20-18-40/h9,11-15,21-23H,5-8,10,16-20H2,1-4H3/b39-31+.

What are the key properties of [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate?

[(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate has a molecular weight of 655.82 g/mol, XLogP of 7.03, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 162463552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).