2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide

C25H24N2O3S — CID 59579765

IUPAC2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(Cc1csc2ccccc12)Nc1cccc2c(=O)n(CC3CCOCC3)ccc12
InChIInChI=1S/C25H24N2O3S/c28-24(14-18-16-31-23-7-2-1-4-19(18)23)26-22-6-3-5-21-20(22)8-11-27(25(21)29)15-17-9-12-30-13-10-17/h1-8,11,16-17H,9-10,12-15H2,(H,26,28)
InChIKeyFFNAGBNLDPRBKO-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.82
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide

2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 59579765) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID59579765
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(Cc1csc2ccccc12)Nc1cccc2c(=O)n(CC3CCOCC3)ccc12
InChIInChI=1S/C25H24N2O3S/c28-24(14-18-16-31-23-7-2-1-4-19(18)23)26-22-6-3-5-21-20(22)8-11-27(25(21)29)15-17-9-12-30-13-10-17/h1-8,11,16-17H,9-10,12-15H2,(H,26,28)
InChIKeyFFNAGBNLDPRBKO-UHFFFAOYSA-N
XLogP4.82
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide (CID 59579765) is 2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide is O=C(Cc1csc2ccccc12)Nc1cccc2c(=O)n(CC3CCOCC3)ccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is FFNAGBNLDPRBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c28-24(14-18-16-31-23-7-2-1-4-19(18)23)26-22-6-3-5-21-20(22)8-11-27(25(21)29)15-17-9-12-30-13-10-17/h1-8,11,16-17H,9-10,12-15H2,(H,26,28).
What are the key properties of 2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 432.55 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 59579765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).