(Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate

C39H40N2O5S — CID 144983520

About (Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate

(Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate (PubChem CID 144983520) has the molecular formula C39H40N2O5S and a molecular weight of 648.83 g/mol. Its IUPAC name is (Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate.

Molecular Properties

• Compound Name: (Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
• PubChem CID: 144983520
• Molecular Formula: C39H40N2O5S
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.27
• IUPAC Name: (Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
• SMILES: C/C=C\C.CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1cc(C)ccc1C
• InChI: InChI=1S/C35H32N2O5S.C4H8/c1-23-4-5-24(2)32(22-23)33(36-42-25(3)38)35(40)28-10-16-31(17-11-28)43-30-14-8-27(9-15-30)34(39)26-6-12-29(13-7-26)37-18-20-41-21-19-37;1-3-4-2/h4-17,22H,18-21H2,1-3H3;3-4H,1-2H3/b36-33-;4-3-
• InChIKey: LYDFXVOGQVUOMX-HFEDBTNBSA-N
• XLogP: 8.25
• TPSA: 85.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?

The IUPAC name of (Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate (CID 144983520) is (Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate.

What is the SMILES notation for (Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?

The canonical SMILES for (Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate is C/C=C\C.CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1cc(C)ccc1C.

What is the InChIKey of (Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?

The InChIKey is LYDFXVOGQVUOMX-HFEDBTNBSA-N. The full InChI is InChI=1S/C35H32N2O5S.C4H8/c1-23-4-5-24(2)32(22-23)33(36-42-25(3)38)35(40)28-10-16-31(17-11-28)43-30-14-8-27(9-15-30)34(39)26-6-12-29(13-7-26)37-18-20-41-21-19-37;1-3-4-2/h4-17,22H,18-21H2,1-3H3;3-4H,1-2H3/b36-33-;4-3-.

What are the key properties of (Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?

(Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate has a molecular weight of 648.83 g/mol, XLogP of 8.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 144983520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).