N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide

C17H14ClN3OS — CID 156572530

IUPACN-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccccc2Cl)cc2ccncc12
InChIInChI=1S/C17H14ClN3OS/c18-15-4-2-1-3-12(15)8-17(22)21-13-7-11-5-6-20-10-14(11)16(9-13)23-19/h1-7,9-10H,8,19H2,(H,21,22)
InChIKeyYXJILTCVGDUIJZ-UHFFFAOYSA-N
MW343.84 g/mol
LogP4.04
Rot. Bonds4

About N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide

N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide (PubChem CID 156572530) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide
PubChem CID156572530
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC NameN-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccccc2Cl)cc2ccncc12
InChIInChI=1S/C17H14ClN3OS/c18-15-4-2-1-3-12(15)8-17(22)21-13-7-11-5-6-20-10-14(11)16(9-13)23-19/h1-7,9-10H,8,19H2,(H,21,22)
InChIKeyYXJILTCVGDUIJZ-UHFFFAOYSA-N
XLogP4.04
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-aminosulfanylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572240
N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
CID 156572350
N-(5-aminosulfanyl-1-cyanoisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572382
N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572376
N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
CID 156572384
N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200508
N-(4-amino-3,5-dichlorophenyl)-2-(2-chlorophenyl)acetamide
CID 46665625
N-[3-[[2-(2-chlorophenyl)acetyl]amino]phenyl]pyridine-3-carboxamide
CID 108925213
N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200135
2-(2-chlorophenyl)-N-(3-pyridin-3-yl-5-sulfinamoylphenyl)acetamide
CID 134594581
2-(2-chlorophenyl)-N-(3-chloro-5-sulfinamoylisoquinolin-7-yl)acetamide
CID 167215661
2-(2-chlorophenyl)-N-(3-chloro-5-sulfamoylisoquinolin-7-yl)acetamide
CID 156572300

Frequently Asked Questions

What is the IUPAC name of N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide (CID 156572530) is N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide is NSc1cc(NC(=O)Cc2ccccc2Cl)cc2ccncc12.
What is the InChIKey of N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide?
The InChIKey is YXJILTCVGDUIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c18-15-4-2-1-3-12(15)8-17(22)21-13-7-11-5-6-20-10-14(11)16(9-13)23-19/h1-7,9-10H,8,19H2,(H,21,22).
What are the key properties of N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide?
N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide has a molecular weight of 343.84 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 156572530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).