4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide

C29H25N3O5S2 — CID 44916302

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 44916302) has the molecular formula C29H25N3O5S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 44916302
• Molecular Formula: C29H25N3O5S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.12
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
• SMILES: CCOc1ccc2oc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N5CCc6ccccc6C5)cc4)n3)cc2c1
• InChI: InChI=1S/C29H25N3O5S2/c1-2-36-23-9-12-26-22(15-23)16-27(37-26)25-18-38-29(30-25)31-28(33)20-7-10-24(11-8-20)39(34,35)32-14-13-19-5-3-4-6-21(19)17-32/h3-12,15-16,18H,2,13-14,17H2,1H3,(H,30,31,33)
• InChIKey: CRQOEMGELVMBIR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide (CID 44916302) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide is CCOc1ccc2oc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N5CCc6ccccc6C5)cc4)n3)cc2c1.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is CRQOEMGELVMBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5S2/c1-2-36-23-9-12-26-22(15-23)16-27(37-26)25-18-38-29(30-25)31-28(33)20-7-10-24(11-8-20)39(34,35)32-14-13-19-5-3-4-6-21(19)17-32/h3-12,15-16,18H,2,13-14,17H2,1H3,(H,30,31,33).

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 559.67 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 44916302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).