(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide

C30H20Cl2N2O4S — CID 17317254

About (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17317254) has the molecular formula C30H20Cl2N2O4S and a molecular weight of 575.47 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 17317254
• Molecular Formula: C30H20Cl2N2O4S
• Molecular Weight: 575.47 g/mol
• Exact Mass: 574.05
• IUPAC Name: (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1-c1cc2ccccc2oc1=O
• InChI: InChI=1S/C30H20Cl2N2O4S/c1-17-14-20(7-11-22(17)24-15-18-4-2-3-5-26(18)38-29(24)36)33-30(39)34-28(35)13-9-21-8-12-27(37-21)23-10-6-19(31)16-25(23)32/h2-16H,1H3,(H2,33,34,35,39)/b13-9+
• InChIKey: FKRHMYVGSYRMSJ-UKTHLTGXSA-N
• XLogP: 7.86
• TPSA: 84.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide (CID 17317254) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide is Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1-c1cc2ccccc2oc1=O.

What is the InChIKey of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide?

The InChIKey is FKRHMYVGSYRMSJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C30H20Cl2N2O4S/c1-17-14-20(7-11-22(17)24-15-18-4-2-3-5-26(18)38-29(24)36)33-30(39)34-28(35)13-9-21-8-12-27(37-21)23-10-6-19(31)16-25(23)32/h2-16H,1H3,(H2,33,34,35,39)/b13-9+.

What are the key properties of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide?

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 575.47 g/mol, XLogP of 7.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17317254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).