3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

C26H24Cl4N2O4S — CID 70151403

About 3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 70151403) has the molecular formula C26H24Cl4N2O4S and a molecular weight of 602.37 g/mol. Its IUPAC name is 3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
• PubChem CID: 70151403
• Molecular Formula: C26H24Cl4N2O4S
• Molecular Weight: 602.37 g/mol
• Exact Mass: 600.02
• IUPAC Name: 3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(Sc2ccc(C=CC(=O)N3CCOCC3)c(Cl)c2Cl)c(Cl)c1Cl)N1CCOCC1
• InChI: InChI=1S/C26H24Cl4N2O4S/c27-23-17(3-7-21(33)31-9-13-35-14-10-31)1-5-19(25(23)29)37-20-6-2-18(24(28)26(20)30)4-8-22(34)32-11-15-36-16-12-32/h1-8H,9-16H2
• InChIKey: VSQRFWRJCYAAIO-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.37
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?

The IUPAC name of 3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 70151403) is 3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.

What is the SMILES notation for 3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?

The canonical SMILES for 3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(C=Cc1ccc(Sc2ccc(C=CC(=O)N3CCOCC3)c(Cl)c2Cl)c(Cl)c1Cl)N1CCOCC1.

What is the InChIKey of 3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?

The InChIKey is VSQRFWRJCYAAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl4N2O4S/c27-23-17(3-7-21(33)31-9-13-35-14-10-31)1-5-19(25(23)29)37-20-6-2-18(24(28)26(20)30)4-8-22(34)32-11-15-36-16-12-32/h1-8H,9-16H2.

What are the key properties of 3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?

3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 602.37 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 70151403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).