N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide

C21H24ClN3OS — CID 156572452

IUPACN-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccccc2Cl)cc2c1CCN(CC1CC1)C2
InChIInChI=1S/C21H24ClN3OS/c22-19-4-2-1-3-15(19)10-21(26)24-17-9-16-13-25(12-14-5-6-14)8-7-18(16)20(11-17)27-23/h1-4,9,11,14H,5-8,10,12-13,23H2,(H,24,26)
InChIKeyRBURZJNWEQUBPP-UHFFFAOYSA-N
MW401.96 g/mol
LogP4.26
Rot. Bonds6

About N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide

N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide (PubChem CID 156572452) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
PubChem CID156572452
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC NameN-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccccc2Cl)cc2c1CCN(CC1CC1)C2
InChIInChI=1S/C21H24ClN3OS/c22-19-4-2-1-3-15(19)10-21(26)24-17-9-16-13-25(12-14-5-6-14)8-7-18(16)20(11-17)27-23/h1-4,9,11,14H,5-8,10,12-13,23H2,(H,24,26)
InChIKeyRBURZJNWEQUBPP-UHFFFAOYSA-N
XLogP4.26
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide (CID 156572452) is N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide is NSc1cc(NC(=O)Cc2ccccc2Cl)cc2c1CCN(CC1CC1)C2.
What is the InChIKey of N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
The InChIKey is RBURZJNWEQUBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c22-19-4-2-1-3-15(19)10-21(26)24-17-9-16-13-25(12-14-5-6-14)8-7-18(16)20(11-17)27-23/h1-4,9,11,14H,5-8,10,12-13,23H2,(H,24,26).
What are the key properties of N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide has a molecular weight of 401.96 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 156572452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).