2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide

C22H20Cl2N4OS — CID 139782386

IUPAC2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide
SMILESCCN1CCN(c2c(C)cnc3c(NC(=O)c4c(Cl)cccc4Cl)cccc23)C1=S
InChIInChI=1S/C22H20Cl2N4OS/c1-3-27-10-11-28(22(27)30)20-13(2)12-25-19-14(20)6-4-9-17(19)26-21(29)18-15(23)7-5-8-16(18)24/h4-9,12H,3,10-11H2,1-2H3,(H,26,29)
InChIKeyHCLBTPBKNCIPML-UHFFFAOYSA-N
MW459.40 g/mol
LogP5.53
Rot. Bonds4

About 2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide

2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide (PubChem CID 139782386) has the molecular formula C22H20Cl2N4OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide
PubChem CID139782386
Molecular FormulaC22H20Cl2N4OS
Molecular Weight459.40 g/mol
Exact Mass458.07
IUPAC Name2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide
SMILESCCN1CCN(c2c(C)cnc3c(NC(=O)c4c(Cl)cccc4Cl)cccc23)C1=S
InChIInChI=1S/C22H20Cl2N4OS/c1-3-27-10-11-28(22(27)30)20-13(2)12-25-19-14(20)6-4-9-17(19)26-21(29)18-15(23)7-5-8-16(18)24/h4-9,12H,3,10-11H2,1-2H3,(H,26,29)
InChIKeyHCLBTPBKNCIPML-UHFFFAOYSA-N
XLogP5.53
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[3-methyl-4-[3-(2-methylprop-2-enyl)-2-oxoimidazolidin-1-yl]quinolin-8-yl]pyridine-3-carboxamide
CID 139782270
2,6-dichloro-N-[3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)quinolin-8-yl]benzamide
CID 139782384
2,6-dichloro-N-[3-methyl-4-(4-phenylimidazol-1-yl)quinolin-8-yl]benzamide
CID 139782382
2-chloro-N-[3-chloro-4-(3-ethyl-2-oxoimidazolidin-1-yl)quinolin-8-yl]pyridine-3-carboxamide
CID 139782589
2,6-dichloro-N-[3-(ethoxymethyl)-4-(3-methyl-2-oxoimidazolidin-1-yl)quinolin-8-yl]benzamide
CID 19592451
N-(4-acetyl-3-ethylquinolin-8-yl)-2,6-dichlorobenzamide
CID 19592898
2,4-dichloro-N-[3-methyl-4-(3-methyl-2-oxoimidazolidin-1-yl)quinolin-8-yl]benzamide
CID 139782354
2,6-dichloro-N-[3-methyl-4-[2-(propylamino)ethylamino]quinolin-8-yl]benzamide
CID 139782357
2,6-dichloro-N-(3,4-dichloroquinolin-8-yl)benzamide
CID 139782538
2,6-dichloro-N-[4-[(dimethylamino)methyl]-3-ethylquinolin-8-yl]benzamide
CID 19592923
2,6-dichloro-N-(3-methyl-4-pyrimidin-2-ylsulfanylquinolin-8-yl)benzamide
CID 19592443
ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate
CID 19592289

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide (CID 139782386) is 2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide is CCN1CCN(c2c(C)cnc3c(NC(=O)c4c(Cl)cccc4Cl)cccc23)C1=S.
What is the InChIKey of 2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide?
The InChIKey is HCLBTPBKNCIPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4OS/c1-3-27-10-11-28(22(27)30)20-13(2)12-25-19-14(20)6-4-9-17(19)26-21(29)18-15(23)7-5-8-16(18)24/h4-9,12H,3,10-11H2,1-2H3,(H,26,29).
What are the key properties of 2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide?
2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide has a molecular weight of 459.40 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-(3-ethyl-2-sulfanylideneimidazolidin-1-yl)-3-methylquinolin-8-yl]benzamide is sourced from PubChem (CID 139782386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).