2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

C26H24N2O4S — CID 55414460

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H24N2O4S/c1-18(29)27-11-10-19-5-2-3-7-22(19)23(27)16-26(30)28(17-21-6-4-14-33-21)20-8-9-24-25(15-20)32-13-12-31-24/h2-11,14-15,23H,12-13,16-17H2,1H3
InChIKeyNMOCOLRUJNASKD-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.02
Rot. Bonds5

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 55414460) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID55414460
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H24N2O4S/c1-18(29)27-11-10-19-5-2-3-7-22(19)23(27)16-26(30)28(17-21-6-4-14-33-21)20-8-9-24-25(15-20)32-13-12-31-24/h2-11,14-15,23H,12-13,16-17H2,1H3
InChIKeyNMOCOLRUJNASKD-UHFFFAOYSA-N
XLogP5.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 55414460) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is NMOCOLRUJNASKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-18(29)27-11-10-19-5-2-3-7-22(19)23(27)16-26(30)28(17-21-6-4-14-33-21)20-8-9-24-25(15-20)32-13-12-31-24/h2-11,14-15,23H,12-13,16-17H2,1H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 460.56 g/mol, XLogP of 5.02, 5 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 55414460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).