(5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione

C24H24FN3O2S — CID 99885399

IUPAC(5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
SMILESC[C@@H]1CC(C)(C)N(C)c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4F)C3=O)cc21
InChIInChI=1S/C24H24FN3O2S/c1-14-13-24(2,3)27(4)19-10-9-15(11-16(14)19)12-17-21(29)26-23(31)28(22(17)30)20-8-6-5-7-18(20)25/h5-12,14H,13H2,1-4H3,(H,26,29,31)/b17-12+/t14-/m1/s1
InChIKeyIEVOADZTUMGJSD-RFRKOGIWSA-N
MW437.54 g/mol
LogP4.38
Rot. Bonds2

About (5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione

(5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione (PubChem CID 99885399) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is (5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
PubChem CID99885399
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Name(5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
SMILESC[C@@H]1CC(C)(C)N(C)c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4F)C3=O)cc21
InChIInChI=1S/C24H24FN3O2S/c1-14-13-24(2,3)27(4)19-10-9-15(11-16(14)19)12-17-21(29)26-23(31)28(22(17)30)20-8-6-5-7-18(20)25/h5-12,14H,13H2,1-4H3,(H,26,29,31)/b17-12+/t14-/m1/s1
InChIKeyIEVOADZTUMGJSD-RFRKOGIWSA-N
XLogP4.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99885402
(5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99885219
(5Z)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50858200
(5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50858184
(5E)-1-(4-methylphenyl)-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99885378
2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99130410
(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50860228
5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99130418
(5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50862295
(5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 132674296
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1395340
1,3-dimethyl-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99130413

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione (CID 99885399) is (5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione is C[C@@H]1CC(C)(C)N(C)c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4F)C3=O)cc21.
What is the InChIKey of (5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is IEVOADZTUMGJSD-RFRKOGIWSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-14-13-24(2,3)27(4)19-10-9-15(11-16(14)19)12-17-21(29)26-23(31)28(22(17)30)20-8-6-5-7-18(20)25/h5-12,14H,13H2,1-4H3,(H,26,29,31)/b17-12+/t14-/m1/s1.
What are the key properties of (5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione?
(5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 437.54 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 99885399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).