2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide

C28H30N2O4S — CID 43022191

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide
SMILESCCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)CC1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C28H30N2O4S/c1-4-29(18-21-11-12-26(27(16-21)33-3)34-19-23-9-7-15-35-23)28(32)17-25-24-10-6-5-8-22(24)13-14-30(25)20(2)31/h5-16,25H,4,17-19H2,1-3H3
InChIKeyIZXONIIMTLCRQZ-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.65
Rot. Bonds9

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide (PubChem CID 43022191) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide
PubChem CID43022191
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide
SMILESCCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)CC1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C28H30N2O4S/c1-4-29(18-21-11-12-26(27(16-21)33-3)34-19-23-9-7-15-35-23)28(32)17-25-24-10-6-5-8-22(24)13-14-30(25)20(2)31/h5-16,25H,4,17-19H2,1-3H3
InChIKeyIZXONIIMTLCRQZ-UHFFFAOYSA-N
XLogP5.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide with MolForge

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Related Compounds

N,N,N'-triethyl-N'-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]pentanediamide
CID 56522009
4-ethoxy-N-ethyl-3-methoxy-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]benzamide
CID 27863365
3-(2,5-dimethoxyphenyl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propanamide
CID 38021262
N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 31339075
2-amino-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]pentanamide
CID 119271670
3-(3,5-dimethylpyrazol-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propanamide
CID 55543953
4-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]benzamide
CID 17468464
N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119690288
N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)acetamide
CID 43055509
N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 27863433
N-ethyl-2-[(4-fluorophenyl)methylcarbamoylamino]-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide
CID 43055510
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 55414460

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide (CID 43022191) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide is CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)CC1c2ccccc2C=CN1C(C)=O.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide?
The InChIKey is IZXONIIMTLCRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-4-29(18-21-11-12-26(27(16-21)33-3)34-19-23-9-7-15-35-23)28(32)17-25-24-10-6-5-8-22(24)13-14-30(25)20(2)31/h5-16,25H,4,17-19H2,1-3H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide has a molecular weight of 490.63 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 43022191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).