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

C25H28N2O2S — CID 16931939

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H28N2O2S/c1-29-23-9-6-19(7-10-23)8-11-25(28)26-16-24(22-13-15-30-18-22)27-14-12-20-4-2-3-5-21(20)17-27/h2-7,9-10,13,15,18,24H,8,11-12,14,16-17H2,1H3,(H,26,28)
InChIKeyMVDXYMPMVXMZPU-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.61
Rot. Bonds8

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 16931939) 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]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-(4-methoxyphenyl)propanamide
PubChem CID16931939
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H28N2O2S/c1-29-23-9-6-19(7-10-23)8-11-25(28)26-16-24(22-13-15-30-18-22)27-14-12-20-4-2-3-5-21(20)17-27/h2-7,9-10,13,15,18,24H,8,11-12,14,16-17H2,1H3,(H,26,28)
InChIKeyMVDXYMPMVXMZPU-UHFFFAOYSA-N
XLogP4.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Isopropyl-phenyl)-N-(4-methoxy-benzyl)-2-[(2-methoxy-ethyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3210926
N-[(2-Ethoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-YL)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549315
N-(Cyclopentylcarbamoyl-thiophen-2-yl-methyl)-2,2,2-trifluoro-N-[2-(4-methoxy-phenyl)-ethyl]-acetamide
CID 3153715
(2S,3S)-N-[(2-methoxy-5-thiophen-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10714695
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-thiophen-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127052130
N-[1-(4-methoxyphenyl)ethyl]-2-(thiophen-2-yl)acetamide
CID 6466745
4-(4-Methoxy-phenyl)-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 3649035
N-[2-(4-methoxyphenyl)ethyl]-1-(2-thienylcarbonyl)-4-piperidinecarboxamide
CID 1075567
2-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2124830
N-(4-Methoxy-benzyl)-2-[(2-methoxy-ethyl)-(2-thiophen-2-yl-acetyl)-amino]-2-p-tolyl-acetamide
CID 3210916
2-(4-Ethyl-phenyl)-N-(4-methoxy-benzyl)-2-[(2-methoxy-ethyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3210928
N-(4-Methoxy-benzyl)-2-[(2-methoxy-ethyl)-(2-thiophen-2-yl-acetyl)-amino]-2-(4-methoxy-phenyl)-acetamide
CID 3210930

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-(4-methoxyphenyl)propanamide (CID 16931939) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is MVDXYMPMVXMZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-29-23-9-6-19(7-10-23)8-11-25(28)26-16-24(22-13-15-30-18-22)27-14-12-20-4-2-3-5-21(20)17-27/h2-7,9-10,13,15,18,24H,8,11-12,14,16-17H2,1H3,(H,26,28).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-(4-methoxyphenyl)propanamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 420.58 g/mol, XLogP of 4.61, 8 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]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 16931939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).