5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one

C36H42ClFN2O2S — CID 123888210

About 5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one

5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one (PubChem CID 123888210) has the molecular formula C36H42ClFN2O2S and a molecular weight of 621.26 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one
• PubChem CID: 123888210
• Molecular Formula: C36H42ClFN2O2S
• Molecular Weight: 621.26 g/mol
• Exact Mass: 620.26
• IUPAC Name: 5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one
• SMILES: CC=CC(C)C1OC(c2cccc(CC)c2)C(c2ccc(Cl)cc2)N(C(CC)CN(SC2CC2)c2ccccc2F)C1=O
• InChI: InChI=1S/C36H42ClFN2O2S/c1-5-11-24(4)34-36(41)40(29(7-3)23-39(43-30-20-21-30)32-15-9-8-14-31(32)38)33(26-16-18-28(37)19-17-26)35(42-34)27-13-10-12-25(6-2)22-27/h5,8-19,22,24,29-30,33-35H,6-7,20-21,23H2,1-4H3
• InChIKey: KMUNPOQGIBFEHZ-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.26
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one?

The IUPAC name of 5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one (CID 123888210) is 5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one is CC=CC(C)C1OC(c2cccc(CC)c2)C(c2ccc(Cl)cc2)N(C(CC)CN(SC2CC2)c2ccccc2F)C1=O.

What is the InChIKey of 5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one?

The InChIKey is KMUNPOQGIBFEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClFN2O2S/c1-5-11-24(4)34-36(41)40(29(7-3)23-39(43-30-20-21-30)32-15-9-8-14-31(32)38)33(26-16-18-28(37)19-17-26)35(42-34)27-13-10-12-25(6-2)22-27/h5,8-19,22,24,29-30,33-35H,6-7,20-21,23H2,1-4H3.

What are the key properties of 5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one?

5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one has a molecular weight of 621.26 g/mol, XLogP of 9.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one is sourced from PubChem (CID 123888210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).