N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

C23H20BrN5O4 — CID 19158526

About N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (PubChem CID 19158526) has the molecular formula C23H20BrN5O4 and a molecular weight of 510.35 g/mol. Its IUPAC name is N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
• PubChem CID: 19158526
• Molecular Formula: C23H20BrN5O4
• Molecular Weight: 510.35 g/mol
• Exact Mass: 509.07
• IUPAC Name: N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
• SMILES: Cc1c(C(=O)NNC(=O)c2ccccc2Br)oc2c1/C(=N/NC(=O)c1cccnc1)CCC2
• InChI: InChI=1S/C23H20BrN5O4/c1-13-19-17(26-27-21(30)14-6-5-11-25-12-14)9-4-10-18(19)33-20(13)23(32)29-28-22(31)15-7-2-3-8-16(15)24/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,27,30)(H,28,31)(H,29,32)/b26-17+
• InChIKey: WOJVZEYGKFAHHK-YZSQISJMSA-N
• XLogP: 3.29
• TPSA: 125.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.35
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The IUPAC name of N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (CID 19158526) is N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

What is the SMILES notation for N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The canonical SMILES for N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is Cc1c(C(=O)NNC(=O)c2ccccc2Br)oc2c1/C(=N/NC(=O)c1cccnc1)CCC2.

What is the InChIKey of N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The InChIKey is WOJVZEYGKFAHHK-YZSQISJMSA-N. The full InChI is InChI=1S/C23H20BrN5O4/c1-13-19-17(26-27-21(30)14-6-5-11-25-12-14)9-4-10-18(19)33-20(13)23(32)29-28-22(31)15-7-2-3-8-16(15)24/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,27,30)(H,28,31)(H,29,32)/b26-17+.

What are the key properties of N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 510.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 19158526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).