5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide

C26H21BrN2O5S — CID 3945792

About 5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide

5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide (PubChem CID 3945792) has the molecular formula C26H21BrN2O5S and a molecular weight of 553.43 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide
• PubChem CID: 3945792
• Molecular Formula: C26H21BrN2O5S
• Molecular Weight: 553.43 g/mol
• Exact Mass: 552.04
• IUPAC Name: 5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide
• SMILES: COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cc(Br)cc(C)c1OC
• InChI: InChI=1S/C26H21BrN2O5S/c1-14-10-17(27)13-19(23(14)33-3)24(30)29-26(35)28-20-12-15(8-9-22(20)32-2)18-11-16-6-4-5-7-21(16)34-25(18)31/h4-13H,1-3H3,(H2,28,29,30,35)
• InChIKey: BZGOMDGWNYGICZ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.43
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide?

The IUPAC name of 5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide (CID 3945792) is 5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide.

What is the SMILES notation for 5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide?

The canonical SMILES for 5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide is COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cc(Br)cc(C)c1OC.

What is the InChIKey of 5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide?

The InChIKey is BZGOMDGWNYGICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O5S/c1-14-10-17(27)13-19(23(14)33-3)24(30)29-26(35)28-20-12-15(8-9-22(20)32-2)18-11-16-6-4-5-7-21(16)34-25(18)31/h4-13H,1-3H3,(H2,28,29,30,35).

What are the key properties of 5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide?

5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide has a molecular weight of 553.43 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide is sourced from PubChem (CID 3945792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).