N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide

C22H17N3OS — CID 10090622

IUPACN-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1cc2ccccc2cn1)c1ccccc1SCc1ccncc1
InChIInChI=1S/C22H17N3OS/c26-22(25-21-13-17-5-1-2-6-18(17)14-24-21)19-7-3-4-8-20(19)27-15-16-9-11-23-12-10-16/h1-14H,15H2,(H,24,25,26)
InChIKeyXXOUTWALOUKLGX-UHFFFAOYSA-N
MW371.47 g/mol
LogP5.17
Rot. Bonds5

About N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide

N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide (PubChem CID 10090622) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
PubChem CID10090622
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC NameN-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1cc2ccccc2cn1)c1ccccc1SCc1ccncc1
InChIInChI=1S/C22H17N3OS/c26-22(25-21-13-17-5-1-2-6-18(17)14-24-21)19-7-3-4-8-20(19)27-15-16-9-11-23-12-10-16/h1-14H,15H2,(H,24,25,26)
InChIKeyXXOUTWALOUKLGX-UHFFFAOYSA-N
XLogP5.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
CID 23093875
2-(pyridin-4-ylmethylsulfanyl)-N-quinolin-6-ylbenzamide
CID 23093954
N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 23093858
N-(4-chloro-3-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10021972
2-chloro-N-isoquinolin-3-ylbenzamide
CID 5237288
3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide
CID 23150924
2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide
CID 58763653
N-isoquinolin-3-yl-3-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 67044182
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3-propan-2-ylphenyl)benzamide
CID 23151002
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-(4-chlorophenyl)benzamide
CID 11164561
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 23150979
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide (CID 10090622) is N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide is O=C(Nc1cc2ccccc2cn1)c1ccccc1SCc1ccncc1.
What is the InChIKey of N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide?
The InChIKey is XXOUTWALOUKLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c26-22(25-21-13-17-5-1-2-6-18(17)14-24-21)19-7-3-4-8-20(19)27-15-16-9-11-23-12-10-16/h1-14H,15H2,(H,24,25,26).
What are the key properties of N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide?
N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide has a molecular weight of 371.47 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 10090622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).