N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

C20H22ClN3OS — CID 137105136

IUPACN-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESCOc1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCSCC1)N2
InChIInChI=1S/C20H22ClN3OS/c1-25-16-5-6-17-18(12-16)23-19(20(24-17)7-9-26-10-8-20)22-13-14-3-2-4-15(21)11-14/h2-6,11-12,24H,7-10,13H2,1H3,(H,22,23)
InChIKeyNTAWRVOIPUYBTJ-UHFFFAOYSA-N
MW387.94 g/mol
LogP5.05
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 137105136) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID137105136
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC NameN-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESCOc1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCSCC1)N2
InChIInChI=1S/C20H22ClN3OS/c1-25-16-5-6-17-18(12-16)23-19(20(24-17)7-9-26-10-8-20)22-13-14-3-2-4-15(21)11-14/h2-6,11-12,24H,7-10,13H2,1H3,(H,22,23)
InChIKeyNTAWRVOIPUYBTJ-UHFFFAOYSA-N
XLogP5.05
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105099
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 159920209
7-methoxy-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 145079251
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile
CID 137046042
N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105266
N-[(3-chlorophenyl)methyl]-7-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105405
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105166
N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104951
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137104906
5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105338
6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105442

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 137105136) is N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is COc1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCSCC1)N2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is NTAWRVOIPUYBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-25-16-5-6-17-18(12-16)23-19(20(24-17)7-9-26-10-8-20)22-13-14-3-2-4-15(21)11-14/h2-6,11-12,24H,7-10,13H2,1H3,(H,22,23).
What are the key properties of N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine has a molecular weight of 387.94 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 137105136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).