2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide

C22H24ClN3OS — CID 157117921

IUPAC2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide
SMILESCNC(=O)c1cccc2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCSCC1)C2
InChIInChI=1S/C22H24ClN3OS/c1-24-20(27)18-7-3-5-16-13-22(8-10-28-11-9-22)21(26-19(16)18)25-14-15-4-2-6-17(23)12-15/h2-7,12H,8-11,13-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyAHPUEHKECNBLPU-UHFFFAOYSA-N
MW413.97 g/mol
LogP4.78
Rot. Bonds3

About 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide

2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide (PubChem CID 157117921) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide
PubChem CID157117921
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC Name2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide
SMILESCNC(=O)c1cccc2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCSCC1)C2
InChIInChI=1S/C22H24ClN3OS/c1-24-20(27)18-7-3-5-16-13-22(8-10-28-11-9-22)21(26-19(16)18)25-14-15-4-2-6-17(23)12-15/h2-7,12H,8-11,13-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyAHPUEHKECNBLPU-UHFFFAOYSA-N
XLogP4.78
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-oxane]-8-carboxamide
CID 148774314
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
CID 147750690
N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 147458677
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-5-carboxamide
CID 149117692
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
CID 162119471
N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 152934820
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 159920209
6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 158923065
N-[(3-chlorophenyl)methyl]-4'-ethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 147701031
2-[(3-chlorophenyl)methylimino]-6-N,6-N,7-N,7-N-tetramethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-6,7-dicarboxamide
CID 158189843
5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105338
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-7-carboxamide
CID 158243317

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide (CID 157117921) is 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide is CNC(=O)c1cccc2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCSCC1)C2.
What is the InChIKey of 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide?
The InChIKey is AHPUEHKECNBLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-24-20(27)18-7-3-5-16-13-22(8-10-28-11-9-22)21(26-19(16)18)25-14-15-4-2-6-17(23)12-15/h2-7,12H,8-11,13-14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide?
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide has a molecular weight of 413.97 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide is sourced from PubChem (CID 157117921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).