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

C23H23FN2O2S — CID 16932028

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide
SMILESO=C(COc1ccc(F)cc1)NCC(c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C23H23FN2O2S/c24-20-5-7-21(8-6-20)28-15-23(27)25-13-22(19-10-12-29-16-19)26-11-9-17-3-1-2-4-18(17)14-26/h1-8,10,12,16,22H,9,11,13-15H2,(H,25,27)
InChIKeyMFLWSCMWTLSNSH-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.18
Rot. Bonds7

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide (PubChem CID 16932028) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide
PubChem CID16932028
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide
SMILESO=C(COc1ccc(F)cc1)NCC(c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C23H23FN2O2S/c24-20-5-7-21(8-6-20)28-15-23(27)25-13-22(19-10-12-29-16-19)26-11-9-17-3-1-2-4-18(17)14-26/h1-8,10,12,16,22H,9,11,13-15H2,(H,25,27)
InChIKeyMFLWSCMWTLSNSH-UHFFFAOYSA-N
XLogP4.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(4-fluorophenoxy)acetamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide (CID 16932028) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide is O=C(COc1ccc(F)cc1)NCC(c1ccsc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide?
The InChIKey is MFLWSCMWTLSNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c24-20-5-7-21(8-6-20)28-15-23(27)25-13-22(19-10-12-29-16-19)26-11-9-17-3-1-2-4-18(17)14-26/h1-8,10,12,16,22H,9,11,13-15H2,(H,25,27).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide has a molecular weight of 410.51 g/mol, XLogP of 4.18, 7 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]-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 16932028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).