2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide

C25H28N2O3S — CID 41095626

IUPAC2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)NCCc1cccs1)CC2
InChIInChI=1S/C25H28N2O3S/c1-29-22-15-19-11-13-27(17-24(28)26-12-10-20-9-6-14-31-20)25(18-7-4-3-5-8-18)21(19)16-23(22)30-2/h3-9,14-16,25H,10-13,17H2,1-2H3,(H,26,28)/t25-/m0/s1
InChIKeyGNGVNKTZIBBAKD-VWLOTQADSA-N
MW436.58 g/mol
LogP4.07
Rot. Bonds8

About 2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide

2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 41095626) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID41095626
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)NCCc1cccs1)CC2
InChIInChI=1S/C25H28N2O3S/c1-29-22-15-19-11-13-27(17-24(28)26-12-10-20-9-6-14-31-20)25(18-7-4-3-5-8-18)21(19)16-23(22)30-2/h3-9,14-16,25H,10-13,17H2,1-2H3,(H,26,28)/t25-/m0/s1
InChIKeyGNGVNKTZIBBAKD-VWLOTQADSA-N
XLogP4.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)acetamide
CID 51171675
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(propylcarbamoyl)acetamide
CID 55354333
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 25468031
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288622
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426
N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 55411234
N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 9288643
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-fluorophenyl)acetamide
CID 9288667
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(methylcarbamoyl)acetamide
CID 51199578
4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide
CID 25485345
2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9129325

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 41095626) is 2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)NCCc1cccs1)CC2.
What is the InChIKey of 2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is GNGVNKTZIBBAKD-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-29-22-15-19-11-13-27(17-24(28)26-12-10-20-9-6-14-31-20)25(18-7-4-3-5-8-18)21(19)16-23(22)30-2/h3-9,14-16,25H,10-13,17H2,1-2H3,(H,26,28)/t25-/m0/s1.
What are the key properties of 2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 436.58 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 41095626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).