5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide

C28H19ClN2O4S — CID 17112316

About 5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide

5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17112316) has the molecular formula C28H19ClN2O4S and a molecular weight of 514.99 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 17112316
• Molecular Formula: C28H19ClN2O4S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.08
• IUPAC Name: 5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C28H19ClN2O4S/c1-16-6-7-18(21-14-19-4-2-3-5-23(19)35-27(21)33)15-22(16)30-28(36)31-26(32)25-13-12-24(34-25)17-8-10-20(29)11-9-17/h2-15H,1H3,(H2,30,31,32,36)
• InChIKey: VHSVFBDILUGQIO-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 84.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 17112316) is 5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1.

What is the InChIKey of 5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The InChIKey is VHSVFBDILUGQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2O4S/c1-16-6-7-18(21-14-19-4-2-3-5-23(19)35-27(21)33)15-22(16)30-28(36)31-26(32)25-13-12-24(34-25)17-8-10-20(29)11-9-17/h2-15H,1H3,(H2,30,31,32,36).

What are the key properties of 5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide?

5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 514.99 g/mol, XLogP of 6.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17112316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).