N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide

C25H24ClFN2O5S — CID 100755569

About N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide

N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide (PubChem CID 100755569) has the molecular formula C25H24ClFN2O5S and a molecular weight of 518.99 g/mol. Its IUPAC name is N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
• PubChem CID: 100755569
• Molecular Formula: C25H24ClFN2O5S
• Molecular Weight: 518.99 g/mol
• Exact Mass: 518.11
• IUPAC Name: N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2c(F)cccc2Cl)cc1OC
• InChI: InChI=1S/C25H24ClFN2O5S/c1-32-22-9-8-16(13-23(22)33-2)24(30)29-21(14-17-5-4-11-34-17)25(31)28-10-12-35-15-18-19(26)6-3-7-20(18)27/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,28,31)(H,29,30)/b21-14-
• InChIKey: LDXINZRXBIDCNK-STZFKDTASA-N
• XLogP: 4.91
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.99
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide (CID 100755569) is N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2c(F)cccc2Cl)cc1OC.

What is the InChIKey of N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?

The InChIKey is LDXINZRXBIDCNK-STZFKDTASA-N. The full InChI is InChI=1S/C25H24ClFN2O5S/c1-32-22-9-8-16(13-23(22)33-2)24(30)29-21(14-17-5-4-11-34-17)25(31)28-10-12-35-15-18-19(26)6-3-7-20(18)27/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,28,31)(H,29,30)/b21-14-.

What are the key properties of N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?

N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 518.99 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 100755569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).