[3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate

C17H15N3O3S2 — CID 8516321

IUPAC[3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C17H15N3O3S2/c1-11-8-13(24-10-18)3-5-15(11)20-25(22,23)14-4-6-16-12(9-14)2-7-17(21)19-16/h3-6,8-9,20H,2,7H2,1H3,(H,19,21)
InChIKeyAXFAVHMQXDFGKW-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.25
Rot. Bonds4

About [3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate

[3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate (PubChem CID 8516321) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is [3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate
PubChem CID8516321
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name[3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C17H15N3O3S2/c1-11-8-13(24-10-18)3-5-15(11)20-25(22,23)14-4-6-16-12(9-14)2-7-17(21)19-16/h3-6,8-9,20H,2,7H2,1H3,(H,19,21)
InChIKeyAXFAVHMQXDFGKW-UHFFFAOYSA-N
XLogP3.25
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 7993271
N-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 7601955
N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 7667496
[4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate
CID 7938413
N-(2,6-dimethylphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927828
N-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3647907
N-(3-ethynylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 18147069
methyl 3-methyl-5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]thiophene-2-carboxylate
CID 8842372
N-(3,4-dimethylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid
CID 56643198
N-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 41098440
2-oxo-N-(3-propan-2-ylphenyl)-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8519442
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]benzamide
CID 7586418

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate?
The IUPAC name of [3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate (CID 8516321) is [3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate.
What is the SMILES notation for [3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate?
The canonical SMILES for [3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate is Cc1cc(SC#N)ccc1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of [3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate?
The InChIKey is AXFAVHMQXDFGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-11-8-13(24-10-18)3-5-15(11)20-25(22,23)14-4-6-16-12(9-14)2-7-17(21)19-16/h3-6,8-9,20H,2,7H2,1H3,(H,19,21).
What are the key properties of [3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate?
[3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate has a molecular weight of 373.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate is sourced from PubChem (CID 8516321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).