5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide

C29H28N2O4S — CID 42860836

About 5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide

5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide (PubChem CID 42860836) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is 5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide
• PubChem CID: 42860836
• Molecular Formula: C29H28N2O4S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.18
• IUPAC Name: 5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide
• SMILES: CC(C)NC(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2cccs2)CC3)o1
• InChI: InChI=1S/C29H28N2O4S/c1-19(2)30-28(32)25-13-12-23(35-25)18-34-22-11-10-20-14-15-31(29(33)26-9-6-16-36-26)27(24(20)17-22)21-7-4-3-5-8-21/h3-13,16-17,19,27H,14-15,18H2,1-2H3,(H,30,32)
• InChIKey: GYEAEQZOJAXDKK-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide?

The IUPAC name of 5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide (CID 42860836) is 5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide.

What is the SMILES notation for 5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide?

The canonical SMILES for 5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide is CC(C)NC(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2cccs2)CC3)o1.

What is the InChIKey of 5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide?

The InChIKey is GYEAEQZOJAXDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-19(2)30-28(32)25-13-12-23(35-25)18-34-22-11-10-20-14-15-31(29(33)26-9-6-16-36-26)27(24(20)17-22)21-7-4-3-5-8-21/h3-13,16-17,19,27H,14-15,18H2,1-2H3,(H,30,32).

What are the key properties of 5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide?

5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide is sourced from PubChem (CID 42860836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).