N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

C24H15F4N3O4S — CID 17315615

About N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 17315615) has the molecular formula C24H15F4N3O4S and a molecular weight of 517.46 g/mol. Its IUPAC name is N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
• PubChem CID: 17315615
• Molecular Formula: C24H15F4N3O4S
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.07
• IUPAC Name: N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
• SMILES: COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)c(F)c1F
• InChI: InChI=1S/C24H15F4N3O4S/c1-34-21-19(27)17(25)16(18(26)20(21)28)23(33)31-24(36)30-13-7-4-6-12(10-13)29-22(32)15-9-11-5-2-3-8-14(11)35-15/h2-10H,1H3,(H,29,32)(H2,30,31,33,36)
• InChIKey: PMVBREBAUGGEEZ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 92.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (CID 17315615) is N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)c(F)c1F.

What is the InChIKey of N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?

The InChIKey is PMVBREBAUGGEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N3O4S/c1-34-21-19(27)17(25)16(18(26)20(21)28)23(33)31-24(36)30-13-7-4-6-12(10-13)29-22(32)15-9-11-5-2-3-8-14(11)35-15/h2-10H,1H3,(H,29,32)(H2,30,31,33,36).

What are the key properties of N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?

N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 517.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17315615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).