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

C27H26N2O2S — CID 16931923

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-2-yloxyacetamide (PubChem CID 16931923) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-2-yloxyacetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-2-yloxyacetamide
• PubChem CID: 16931923
• Molecular Formula: C27H26N2O2S
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.17
• IUPAC Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-2-yloxyacetamide
• SMILES: O=C(COc1ccc2ccccc2c1)NCC(c1ccsc1)N1CCc2ccccc2C1
• InChI: InChI=1S/C27H26N2O2S/c30-27(18-31-25-10-9-20-5-1-3-7-22(20)15-25)28-16-26(24-12-14-32-19-24)29-13-11-21-6-2-4-8-23(21)17-29/h1-10,12,14-15,19,26H,11,13,16-18H2,(H,28,30)
• InChIKey: PSGKAFMQERFKFI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	5.20
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]-2-naphthalen-2-yloxyacetamide?

The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-2-yloxyacetamide (CID 16931923) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-2-yloxyacetamide.

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

The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-2-yloxyacetamide is O=C(COc1ccc2ccccc2c1)NCC(c1ccsc1)N1CCc2ccccc2C1.

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

The InChIKey is PSGKAFMQERFKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c30-27(18-31-25-10-9-20-5-1-3-7-22(20)15-25)28-16-26(24-12-14-32-19-24)29-13-11-21-6-2-4-8-23(21)17-29/h1-10,12,14-15,19,26H,11,13,16-18H2,(H,28,30).

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-2-yloxyacetamide has a molecular weight of 442.58 g/mol, XLogP of 5.20, 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]-2-naphthalen-2-yloxyacetamide is sourced from PubChem (CID 16931923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).