2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide

C25H19N3O2S — CID 59579262

IUPAC2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide
SMILESO=C(Cc1csc2ccccc12)Nc1cccc2c(=O)n(Cc3cccnc3)ccc12
InChIInChI=1S/C25H19N3O2S/c29-24(13-18-16-31-23-9-2-1-6-19(18)23)27-22-8-3-7-21-20(22)10-12-28(25(21)30)15-17-5-4-11-26-14-17/h1-12,14,16H,13,15H2,(H,27,29)
InChIKeyCSUULBDITHMSNU-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.84
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide

2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide (PubChem CID 59579262) has the molecular formula C25H19N3O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide
PubChem CID59579262
Molecular FormulaC25H19N3O2S
Molecular Weight425.51 g/mol
Exact Mass425.12
IUPAC Name2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide
SMILESO=C(Cc1csc2ccccc12)Nc1cccc2c(=O)n(Cc3cccnc3)ccc12
InChIInChI=1S/C25H19N3O2S/c29-24(13-18-16-31-23-9-2-1-6-19(18)23)27-22-8-3-7-21-20(22)10-12-28(25(21)30)15-17-5-4-11-26-14-17/h1-12,14,16H,13,15H2,(H,27,29)
InChIKeyCSUULBDITHMSNU-UHFFFAOYSA-N
XLogP4.84
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]-1-benzofuran-2-carboxamide
CID 59579507
2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579765
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2-naphthalen-1-ylacetamide
CID 59515649
2-[(2-phenylacetyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 2986089
N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 25063495
N-naphthalen-1-yl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51204706
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-pyridin-3-ylacetamide
CID 90626409
2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide
CID 59579692
2-(1-benzothiophen-3-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 4119329
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide
CID 59579511
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide
CID 59579540
N-(2-fluorophenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 20879243

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide (CID 59579262) is 2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide is O=C(Cc1csc2ccccc12)Nc1cccc2c(=O)n(Cc3cccnc3)ccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide?
The InChIKey is CSUULBDITHMSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2S/c29-24(13-18-16-31-23-9-2-1-6-19(18)23)27-22-8-3-7-21-20(22)10-12-28(25(21)30)15-17-5-4-11-26-14-17/h1-12,14,16H,13,15H2,(H,27,29).
What are the key properties of 2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide?
2-(1-benzothiophen-3-yl)-N-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide has a molecular weight of 425.51 g/mol, XLogP of 4.84, 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-[1-oxo-2-(pyridin-3-ylmethyl)isoquinolin-5-yl]acetamide is sourced from PubChem (CID 59579262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).