1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C17H17N3O4S — CID 135581955

IUPAC1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILES[H]/N=C/c1c2c(c(SCc3cc([N+](=O)[O-])ccc3O)[nH]c1=O)CCCC2
InChIInChI=1S/C17H17N3O4S/c18-8-14-12-3-1-2-4-13(12)17(19-16(14)22)25-9-10-7-11(20(23)24)5-6-15(10)21/h5-8,18,21H,1-4,9H2,(H,19,22)/b18-8+
InChIKeyFESYZWUFSZLEMO-QGMBQPNBSA-N
MW359.41 g/mol
LogP3.16
Rot. Bonds5

About 1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 135581955) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID135581955
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILES[H]/N=C/c1c2c(c(SCc3cc([N+](=O)[O-])ccc3O)[nH]c1=O)CCCC2
InChIInChI=1S/C17H17N3O4S/c18-8-14-12-3-1-2-4-13(12)17(19-16(14)22)25-9-10-7-11(20(23)24)5-6-15(10)21/h5-8,18,21H,1-4,9H2,(H,19,22)/b18-8+
InChIKeyFESYZWUFSZLEMO-QGMBQPNBSA-N
XLogP3.16
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 135581955) is 1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is [H]/N=C/c1c2c(c(SCc3cc([N+](=O)[O-])ccc3O)[nH]c1=O)CCCC2.
What is the InChIKey of 1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is FESYZWUFSZLEMO-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H17N3O4S/c18-8-14-12-3-1-2-4-13(12)17(19-16(14)22)25-9-10-7-11(20(23)24)5-6-15(10)21/h5-8,18,21H,1-4,9H2,(H,19,22)/b18-8+.
What are the key properties of 1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 359.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 135581955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).