(1R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

C22H26N2O2S2 — CID 92593566

About (1R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

(1R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (PubChem CID 92593566) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is (1R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.

Molecular Properties

• Compound Name: (1R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
• PubChem CID: 92593566
• Molecular Formula: C22H26N2O2S2
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.14
• IUPAC Name: (1R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
• SMILES: CCOc1cc2c(cc1CN[C@H](Cc1ccsc1)c1nc(C)cs1)O[C@@H](C)C2
• InChI: InChI=1S/C22H26N2O2S2/c1-4-25-20-9-17-7-15(3)26-21(17)10-18(20)11-23-19(8-16-5-6-27-13-16)22-24-14(2)12-28-22/h5-6,9-10,12-13,15,19,23H,4,7-8,11H2,1-3H3/t15-,19+/m0/s1
• InChIKey: NSFQGPGVARSDJG-HNAYVOBHSA-N
• XLogP: 5.31
• TPSA: 43.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (CID 92593566) is (1R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.

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

The canonical SMILES for (1R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is CCOc1cc2c(cc1CN[C@H](Cc1ccsc1)c1nc(C)cs1)O[C@@H](C)C2.

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

The InChIKey is NSFQGPGVARSDJG-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c1-4-25-20-9-17-7-15(3)26-21(17)10-18(20)11-23-19(8-16-5-6-27-13-16)22-24-14(2)12-28-22/h5-6,9-10,12-13,15,19,23H,4,7-8,11H2,1-3H3/t15-,19+/m0/s1.

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

(1R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine has a molecular weight of 414.60 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is sourced from PubChem (CID 92593566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).