N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide

C30H28N2O2S — CID 46046849

About N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide

N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide (PubChem CID 46046849) has the molecular formula C30H28N2O2S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
• PubChem CID: 46046849
• Molecular Formula: C30H28N2O2S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.19
• IUPAC Name: N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
• SMILES: Cc1cccc(CN(C(=O)c2cccs2)c2ccc(CC(=O)N3CCc4ccccc4C3)cc2)c1
• InChI: InChI=1S/C30H28N2O2S/c1-22-6-4-7-24(18-22)20-32(30(34)28-10-5-17-35-28)27-13-11-23(12-14-27)19-29(33)31-16-15-25-8-2-3-9-26(25)21-31/h2-14,17-18H,15-16,19-21H2,1H3
• InChIKey: NEBLFPMKZLNNHT-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide (CID 46046849) is N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide is Cc1cccc(CN(C(=O)c2cccs2)c2ccc(CC(=O)N3CCc4ccccc4C3)cc2)c1.

What is the InChIKey of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?

The InChIKey is NEBLFPMKZLNNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2S/c1-22-6-4-7-24(18-22)20-32(30(34)28-10-5-17-35-28)27-13-11-23(12-14-27)19-29(33)31-16-15-25-8-2-3-9-26(25)21-31/h2-14,17-18H,15-16,19-21H2,1H3.

What are the key properties of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?

N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 46046849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).