5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H20ClN3O2S — CID 99130446

IUPAC5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C=C3C(=O)NC(=S)NC3=O)cc21
InChIInChI=1S/C18H20ClN3O2S/c1-9-8-18(2,3)22(4)14-7-13(19)10(5-11(9)14)6-12-15(23)20-17(25)21-16(12)24/h5-7,9H,8H2,1-4H3,(H2,20,21,23,24,25)/t9-/m0/s1
InChIKeyLBJOFDZOEDABLZ-VIFPVBQESA-N
MW377.90 g/mol
LogP2.98
Rot. Bonds1

About 5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 99130446) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID99130446
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C=C3C(=O)NC(=S)NC3=O)cc21
InChIInChI=1S/C18H20ClN3O2S/c1-9-8-18(2,3)22(4)14-7-13(19)10(5-11(9)14)6-12-15(23)20-17(25)21-16(12)24/h5-7,9H,8H2,1-4H3,(H2,20,21,23,24,25)/t9-/m0/s1
InChIKeyLBJOFDZOEDABLZ-VIFPVBQESA-N
XLogP2.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 52.98
H-Bond Donors ≤ 52
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 5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50858416
(5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99886429
5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50859320
(5E)-1-(4-chlorophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99886194
2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99130410
(5E)-1-(4-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99886207
(5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 99886261
(5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 50858988
5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50858409
(5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99886235
(5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 125043832
(5E)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 132677358

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 99130446) is 5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C=C3C(=O)NC(=S)NC3=O)cc21.
What is the InChIKey of 5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LBJOFDZOEDABLZ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-9-8-18(2,3)22(4)14-7-13(19)10(5-11(9)14)6-12-15(23)20-17(25)21-16(12)24/h5-7,9H,8H2,1-4H3,(H2,20,21,23,24,25)/t9-/m0/s1.
What are the key properties of 5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 377.90 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 99130446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).