5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

C18H13BrN2O3S2 — CID 44916278

About 5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 44916278) has the molecular formula C18H13BrN2O3S2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 44916278
• Molecular Formula: C18H13BrN2O3S2
• Molecular Weight: 449.35 g/mol
• Exact Mass: 447.96
• IUPAC Name: 5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: CCOc1ccc2oc(-c3csc(NC(=O)c4ccc(Br)s4)n3)cc2c1
• InChI: InChI=1S/C18H13BrN2O3S2/c1-2-23-11-3-4-13-10(7-11)8-14(24-13)12-9-25-18(20-12)21-17(22)15-5-6-16(19)26-15/h3-9H,2H2,1H3,(H,20,21,22)
• InChIKey: IRDMGIMUOXHSLQ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.35
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 44916278) is 5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is CCOc1ccc2oc(-c3csc(NC(=O)c4ccc(Br)s4)n3)cc2c1.

What is the InChIKey of 5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is IRDMGIMUOXHSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3S2/c1-2-23-11-3-4-13-10(7-11)8-14(24-13)12-9-25-18(20-12)21-17(22)15-5-6-16(19)26-15/h3-9H,2H2,1H3,(H,20,21,22).

What are the key properties of 5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?

5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 449.35 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 44916278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).