N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide

C20H18ClN3OS — CID 156572376

IUPACN-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccccc2Cl)cc2c(C3CC3)nccc12
InChIInChI=1S/C20H18ClN3OS/c21-17-4-2-1-3-13(17)9-19(25)24-14-10-16-15(18(11-14)26-22)7-8-23-20(16)12-5-6-12/h1-4,7-8,10-12H,5-6,9,22H2,(H,24,25)
InChIKeyHXHQGWASYRBBJH-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.91
Rot. Bonds5

About N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide

N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide (PubChem CID 156572376) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
PubChem CID156572376
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC NameN-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccccc2Cl)cc2c(C3CC3)nccc12
InChIInChI=1S/C20H18ClN3OS/c21-17-4-2-1-3-13(17)9-19(25)24-14-10-16-15(18(11-14)26-22)7-8-23-20(16)12-5-6-12/h1-4,7-8,10-12H,5-6,9,22H2,(H,24,25)
InChIKeyHXHQGWASYRBBJH-UHFFFAOYSA-N
XLogP4.91
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.91
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-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
CID 156572350
N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
CID 156572384
N-(5-aminosulfanyl-1-cyanoisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572382
N-(5-aminosulfanylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572240
N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide
CID 156572530
N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
CID 156572452
N-(4-amino-3,5-dichlorophenyl)-2-(2-chlorophenyl)acetamide
CID 46665625
2-(2-chlorophenyl)-N-(1-methoxy-5-sulfamoylisoquinolin-7-yl)acetamide
CID 156572293
N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200135
N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200508
2-(2-chlorophenyl)-N-[(1R)-2-oxocyclopentyl]acetamide
CID 58413586
2-(2-chlorophenyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)acetamide
CID 32863339

Frequently Asked Questions

What is the IUPAC name of N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide (CID 156572376) is N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide is NSc1cc(NC(=O)Cc2ccccc2Cl)cc2c(C3CC3)nccc12.
What is the InChIKey of N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide?
The InChIKey is HXHQGWASYRBBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c21-17-4-2-1-3-13(17)9-19(25)24-14-10-16-15(18(11-14)26-22)7-8-23-20(16)12-5-6-12/h1-4,7-8,10-12H,5-6,9,22H2,(H,24,25).
What are the key properties of N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide?
N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide has a molecular weight of 383.90 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 156572376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).