[(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate

C36H48N2O7S2 — CID 162463686

About [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate

[(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate (PubChem CID 162463686) has the molecular formula C36H48N2O7S2 and a molecular weight of 684.92 g/mol. Its IUPAC name is [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate.

Molecular Properties

• Compound Name: [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate
• PubChem CID: 162463686
• Molecular Formula: C36H48N2O7S2
• Molecular Weight: 684.92 g/mol
• Exact Mass: 684.29
• IUPAC Name: [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate
• SMILES: CCCSCCC(=O)O/N=C(\CCS(C)(=O)=O)C(=O)c1ccc2c(c1)-c1cc(C(=O)C(C)(C)N3CCOCC3)ccc1C2(CC)CC
• InChI: InChI=1S/C36H48N2O7S2/c1-7-20-46-21-14-32(39)45-37-31(15-22-47(6,42)43)33(40)25-10-12-29-27(23-25)28-24-26(11-13-30(28)36(29,8-2)9-3)34(41)35(4,5)38-16-18-44-19-17-38/h10-13,23-24H,7-9,14-22H2,1-6H3/b37-31+
• InChIKey: MECCSBQSGXKNOO-USLOJTSYSA-N
• XLogP: 6.12
• TPSA: 119.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.92
LogP ≤ 5	6.12
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate?

The IUPAC name of [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate (CID 162463686) is [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate.

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

The canonical SMILES for [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate is CCCSCCC(=O)O/N=C(\CCS(C)(=O)=O)C(=O)c1ccc2c(c1)-c1cc(C(=O)C(C)(C)N3CCOCC3)ccc1C2(CC)CC.

What is the InChIKey of [(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate?

The InChIKey is MECCSBQSGXKNOO-USLOJTSYSA-N. The full InChI is InChI=1S/C36H48N2O7S2/c1-7-20-46-21-14-32(39)45-37-31(15-22-47(6,42)43)33(40)25-10-12-29-27(23-25)28-24-26(11-13-30(28)36(29,8-2)9-3)34(41)35(4,5)38-16-18-44-19-17-38/h10-13,23-24H,7-9,14-22H2,1-6H3/b37-31+.

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

[(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate has a molecular weight of 684.92 g/mol, XLogP of 6.12, 16 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]-4-methylsulfonyl-1-oxobutan-2-ylidene]amino] 3-propylsulfanylpropanoate is sourced from PubChem (CID 162463686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).