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

C24H23F3N2O3S — CID 16555246

IUPAC2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(CC(=O)Nc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C24H23F3N2O3S/c1-31-19-12-15-9-10-29(23(21-8-5-11-33-21)16(15)13-20(19)32-2)14-22(30)28-18-7-4-3-6-17(18)24(25,26)27/h3-8,11-13,23H,9-10,14H2,1-2H3,(H,28,30)
InChIKeyXHYPYCRMDVKXPF-UHFFFAOYSA-N
MW476.52 g/mol
LogP5.37
Rot. Bonds6

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

2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 16555246) has the molecular formula C24H23F3N2O3S and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID16555246
Molecular FormulaC24H23F3N2O3S
Molecular Weight476.52 g/mol
Exact Mass476.14
IUPAC Name2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(CC(=O)Nc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C24H23F3N2O3S/c1-31-19-12-15-9-10-29(23(21-8-5-11-33-21)16(15)13-20(19)32-2)14-22(30)28-18-7-4-3-6-17(18)24(25,26)27/h3-8,11-13,23H,9-10,14H2,1-2H3,(H,28,30)
InChIKeyXHYPYCRMDVKXPF-UHFFFAOYSA-N
XLogP5.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide (CID 16555246) is 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide is COc1cc2c(cc1OC)C(c1cccs1)N(CC(=O)Nc1ccccc1C(F)(F)F)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XHYPYCRMDVKXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3S/c1-31-19-12-15-9-10-29(23(21-8-5-11-33-21)16(15)13-20(19)32-2)14-22(30)28-18-7-4-3-6-17(18)24(25,26)27/h3-8,11-13,23H,9-10,14H2,1-2H3,(H,28,30).
What are the key properties of 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 476.52 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16555246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).