N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide

C22H22ClN3O2S — CID 156572384

IUPACN-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccccc2Cl)cc2c(OCCC3CC3)nccc12
InChIInChI=1S/C22H22ClN3O2S/c23-19-4-2-1-3-15(19)11-21(27)26-16-12-18-17(20(13-16)29-24)7-9-25-22(18)28-10-8-14-5-6-14/h1-4,7,9,12-14H,5-6,8,10-11,24H2,(H,26,27)
InChIKeyIJPGGKNTSGQHIZ-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.21
Rot. Bonds8

About N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide

N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide (PubChem CID 156572384) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
PubChem CID156572384
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC NameN-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccccc2Cl)cc2c(OCCC3CC3)nccc12
InChIInChI=1S/C22H22ClN3O2S/c23-19-4-2-1-3-15(19)11-21(27)26-16-12-18-17(20(13-16)29-24)7-9-25-22(18)28-10-8-14-5-6-14/h1-4,7,9,12-14H,5-6,8,10-11,24H2,(H,26,27)
InChIKeyIJPGGKNTSGQHIZ-UHFFFAOYSA-N
XLogP5.21
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide (CID 156572384) is N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide is NSc1cc(NC(=O)Cc2ccccc2Cl)cc2c(OCCC3CC3)nccc12.
What is the InChIKey of N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
The InChIKey is IJPGGKNTSGQHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c23-19-4-2-1-3-15(19)11-21(27)26-16-12-18-17(20(13-16)29-24)7-9-25-22(18)28-10-8-14-5-6-14/h1-4,7,9,12-14H,5-6,8,10-11,24H2,(H,26,27).
What are the key properties of N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide has a molecular weight of 427.96 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 156572384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).