N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide

C21H18FN3O3S — CID 45189611

About N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide

N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide (PubChem CID 45189611) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide
• PubChem CID: 45189611
• Molecular Formula: C21H18FN3O3S
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.11
• IUPAC Name: N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide
• SMILES: CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2cnc(C)cn2)C3)s1
• InChI: InChI=1S/C21H18FN3O3S/c1-11-8-24-17(10-23-11)21(27)25-9-15-6-13-5-14(22)7-16(20(13)28-15)19-4-3-18(29-19)12(2)26/h3-5,7-8,10,15H,6,9H2,1-2H3,(H,25,27)
• InChIKey: RQZIJDFAZJFQPS-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide?

The IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide (CID 45189611) is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide.

What is the SMILES notation for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide?

The canonical SMILES for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide is CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2cnc(C)cn2)C3)s1.

What is the InChIKey of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide?

The InChIKey is RQZIJDFAZJFQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-11-8-24-17(10-23-11)21(27)25-9-15-6-13-5-14(22)7-16(20(13)28-15)19-4-3-18(29-19)12(2)26/h3-5,7-8,10,15H,6,9H2,1-2H3,(H,25,27).

What are the key properties of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide?

N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 45189611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).