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

C30H24N2O4S — CID 3914556

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

5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 3914556) has the molecular formula C30H24N2O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 3914556
• Molecular Formula: C30H24N2O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.15
• IUPAC Name: 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(-c4cc5ccccc5oc4=O)ccc3C)o2)cc1C
• InChI: InChI=1S/C30H24N2O4S/c1-17-8-11-22(14-19(17)3)26-12-13-27(35-26)28(33)32-30(37)31-24-16-20(10-9-18(24)2)23-15-21-6-4-5-7-25(21)36-29(23)34/h4-16H,1-3H3,(H2,31,32,33,37)
• InChIKey: YQJQJECGZJDJLS-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 84.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	6.77
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-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 3914556) is 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(-c4cc5ccccc5oc4=O)ccc3C)o2)cc1C.

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

The InChIKey is YQJQJECGZJDJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4S/c1-17-8-11-22(14-19(17)3)26-12-13-27(35-26)28(33)32-30(37)31-24-16-20(10-9-18(24)2)23-15-21-6-4-5-7-25(21)36-29(23)34/h4-16H,1-3H3,(H2,31,32,33,37).

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

5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3914556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).