1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine

C20H23N3O2S — CID 25339039

About 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine

1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 25339039) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
• PubChem CID: 25339039
• Molecular Formula: C20H23N3O2S
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.15
• IUPAC Name: 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
• SMILES: CCOc1cc2c(cc1CNCc1cn[nH]c1-c1cccs1)O[C@@H](C)C2
• InChI: InChI=1S/C20H23N3O2S/c1-3-24-17-8-14-7-13(2)25-18(14)9-15(17)10-21-11-16-12-22-23-20(16)19-5-4-6-26-19/h4-6,8-9,12-13,21H,3,7,10-11H2,1-2H3,(H,22,23)/t13-/m0/s1
• InChIKey: KFLFXVVMWWNECL-ZDUSSCGKSA-N
• XLogP: 4.15
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?

The IUPAC name of 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine (CID 25339039) is 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine.

What is the SMILES notation for 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?

The canonical SMILES for 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine is CCOc1cc2c(cc1CNCc1cn[nH]c1-c1cccs1)O[C@@H](C)C2.

What is the InChIKey of 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?

The InChIKey is KFLFXVVMWWNECL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-3-24-17-8-14-7-13(2)25-18(14)9-15(17)10-21-11-16-12-22-23-20(16)19-5-4-6-26-19/h4-6,8-9,12-13,21H,3,7,10-11H2,1-2H3,(H,22,23)/t13-/m0/s1.

What are the key properties of 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?

1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 369.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 25339039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).