N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide

C25H28N2O2S — CID 16931929

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide (PubChem CID 16931929) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide
• PubChem CID: 16931929
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C25H28N2O2S/c1-18(2)29-23-9-7-20(8-10-23)25(28)26-15-24(22-12-14-30-17-22)27-13-11-19-5-3-4-6-21(19)16-27/h3-10,12,14,17-18,24H,11,13,15-16H2,1-2H3,(H,26,28)
• InChIKey: JUMYVZFBQVUZJH-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide?

The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide (CID 16931929) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1.

What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide?

The InChIKey is JUMYVZFBQVUZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-18(2)29-23-9-7-20(8-10-23)25(28)26-15-24(22-12-14-30-17-22)27-13-11-19-5-3-4-6-21(19)16-27/h3-10,12,14,17-18,24H,11,13,15-16H2,1-2H3,(H,26,28).

What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide?

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide has a molecular weight of 420.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 16931929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).