(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

C25H27N3O2S — CID 99885378

IUPAC(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
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)[C@@H](C)CC(C)(C)N4C)C(=O)NC2=S)cc1
InChIInChI=1S/C25H27N3O2S/c1-15-6-9-18(10-7-15)28-23(30)20(22(29)26-24(28)31)13-17-8-11-21-19(12-17)16(2)14-25(3,4)27(21)5/h6-13,16H,14H2,1-5H3,(H,26,29,31)/b20-13+/t16-/m0/s1
InChIKeyRLFBUVNBVBNYTR-UOEVCUDDSA-N
MW433.58 g/mol
LogP4.55
Rot. Bonds2

About (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

(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 (PubChem CID 99885378) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99885378
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name(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
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)[C@@H](C)CC(C)(C)N4C)C(=O)NC2=S)cc1
InChIInChI=1S/C25H27N3O2S/c1-15-6-9-18(10-7-15)28-23(30)20(22(29)26-24(28)31)13-17-8-11-21-19(12-17)16(2)14-25(3,4)27(21)5/h6-13,16H,14H2,1-5H3,(H,26,29,31)/b20-13+/t16-/m0/s1
InChIKeyRLFBUVNBVBNYTR-UOEVCUDDSA-N
XLogP4.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.55
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-(4-methylphenyl)-2-sulfanylidene-5-[[(4S)-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

(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-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99885219
(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
(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
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-(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
(5E)-1-(4-ethylphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 132944171
(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50862271
5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99130418
(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50859692
(5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99885422

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)[C@@H](C)CC(C)(C)N4C)C(=O)NC2=S)cc1.
What is the InChIKey of (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?
The InChIKey is RLFBUVNBVBNYTR-UOEVCUDDSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-15-6-9-18(10-7-15)28-23(30)20(22(29)26-24(28)31)13-17-8-11-21-19(12-17)16(2)14-25(3,4)27(21)5/h6-13,16H,14H2,1-5H3,(H,26,29,31)/b20-13+/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.58 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99885378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).