2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide

C22H24ClN3OS — CID 147750690

IUPAC2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C22H24ClN3OS/c1-24-20(27)16-5-6-19-17(12-16)13-22(7-9-28-10-8-22)21(26-19)25-14-15-3-2-4-18(23)11-15/h2-6,11-12H,7-10,13-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyHCDHPEUAOSLVNF-UHFFFAOYSA-N
MW413.97 g/mol
LogP4.78
Rot. Bonds3

About 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide

2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide (PubChem CID 147750690) 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]-6-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
PubChem CID147750690
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC Name2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C22H24ClN3OS/c1-24-20(27)16-5-6-19-17(12-16)13-22(7-9-28-10-8-22)21(26-19)25-14-15-3-2-4-18(23)11-15/h2-6,11-12H,7-10,13-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyHCDHPEUAOSLVNF-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide (CID 147750690) is 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide is CNC(=O)c1ccc2c(c1)CC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2.
What is the InChIKey of 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide?
The InChIKey is HCDHPEUAOSLVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-24-20(27)16-5-6-19-17(12-16)13-22(7-9-28-10-8-22)21(26-19)25-14-15-3-2-4-18(23)11-15/h2-6,11-12H,7-10,13-14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide?
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-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]-6-carboxamide is sourced from PubChem (CID 147750690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).