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

C31H23ClN2O4S — CID 21169828

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 21169828) has the molecular formula C31H23ClN2O4S and a molecular weight of 555.06 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 21169828
• Molecular Formula: C31H23ClN2O4S
• Molecular Weight: 555.06 g/mol
• Exact Mass: 554.11
• IUPAC Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(-c4cc5ccccc5oc4=O)ccc3C)o2)cc1Cl
• InChI: InChI=1S/C31H23ClN2O4S/c1-18-7-10-22(16-25(18)32)28-13-11-23(37-28)12-14-29(35)34-31(39)33-26-17-20(9-8-19(26)2)24-15-21-5-3-4-6-27(21)38-30(24)36/h3-17H,1-2H3,(H2,33,34,35,39)/b14-12+
• InChIKey: BDQPWEHOBYIHJB-WYMLVPIESA-N
• XLogP: 7.52
• 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	555.06
LogP ≤ 5	7.52
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-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide (CID 21169828) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(-c4cc5ccccc5oc4=O)ccc3C)o2)cc1Cl.

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

The InChIKey is BDQPWEHOBYIHJB-WYMLVPIESA-N. The full InChI is InChI=1S/C31H23ClN2O4S/c1-18-7-10-22(16-25(18)32)28-13-11-23(37-28)12-14-29(35)34-31(39)33-26-17-20(9-8-19(26)2)24-15-21-5-3-4-6-27(21)38-30(24)36/h3-17H,1-2H3,(H2,33,34,35,39)/b14-12+.

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 555.06 g/mol, XLogP of 7.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 21169828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).