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

C24H26N2O3S — CID 16932029

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)NCC(c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H26N2O3S/c1-28-22-8-4-5-9-23(22)29-16-24(27)25-14-21(20-11-13-30-17-20)26-12-10-18-6-2-3-7-19(18)15-26/h2-9,11,13,17,21H,10,12,14-16H2,1H3,(H,25,27)
InChIKeyVGSDFDYKCOSFHV-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.05
Rot. Bonds8

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide (PubChem CID 16932029) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide
PubChem CID16932029
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)NCC(c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H26N2O3S/c1-28-22-8-4-5-9-23(22)29-16-24(27)25-14-21(20-11-13-30-17-20)26-12-10-18-6-2-3-7-19(18)15-26/h2-9,11,13,17,21H,10,12,14-16H2,1H3,(H,25,27)
InChIKeyVGSDFDYKCOSFHV-UHFFFAOYSA-N
XLogP4.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide (CID 16932029) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide is COc1ccccc1OCC(=O)NCC(c1ccsc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide?
The InChIKey is VGSDFDYKCOSFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-28-22-8-4-5-9-23(22)29-16-24(27)25-14-21(20-11-13-30-17-20)26-12-10-18-6-2-3-7-19(18)15-26/h2-9,11,13,17,21H,10,12,14-16H2,1H3,(H,25,27).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide has a molecular weight of 422.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 16932029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).