5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide

C26H29N3O5S — CID 59614009

About 5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide

5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 59614009) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
• PubChem CID: 59614009
• Molecular Formula: C26H29N3O5S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.18
• IUPAC Name: 5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
• SMILES: CN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N(C)Cc3cccs3)c(O)cc1O)C2
• InChI: InChI=1S/C26H29N3O5S/c1-27(2)8-9-34-19-7-6-17-14-29(15-18(17)11-19)26(33)22-12-21(23(30)13-24(22)31)25(32)28(3)16-20-5-4-10-35-20/h4-7,10-13,30-31H,8-9,14-16H2,1-3H3
• InChIKey: GIANEMSXXUUKKQ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide?

The IUPAC name of 5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide (CID 59614009) is 5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide.

What is the SMILES notation for 5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide?

The canonical SMILES for 5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide is CN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N(C)Cc3cccs3)c(O)cc1O)C2.

What is the InChIKey of 5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide?

The InChIKey is GIANEMSXXUUKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-27(2)8-9-34-19-7-6-17-14-29(15-18(17)11-19)26(33)22-12-21(23(30)13-24(22)31)25(32)28(3)16-20-5-4-10-35-20/h4-7,10-13,30-31H,8-9,14-16H2,1-3H3.

What are the key properties of 5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide?

5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 495.60 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 59614009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).