(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

C26H29N3O2S — CID 99885402

IUPAC(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
SMILESCCc1ccccc1N1C(=O)/C(=C/c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)C(=O)NC1=S
InChIInChI=1S/C26H29N3O2S/c1-6-18-9-7-8-10-21(18)29-24(31)20(23(30)27-25(29)32)14-17-11-12-22-19(13-17)16(2)15-26(3,4)28(22)5/h7-14,16H,6,15H2,1-5H3,(H,27,30,32)/b20-14+/t16-/m1/s1
InChIKeyZWELYSYAJFIKOP-ZGPWBKFBSA-N
MW447.60 g/mol
LogP4.80
Rot. Bonds3

About (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

(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 (PubChem CID 99885402) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99885402
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name(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
SMILESCCc1ccccc1N1C(=O)/C(=C/c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)C(=O)NC1=S
InChIInChI=1S/C26H29N3O2S/c1-6-18-9-7-8-10-21(18)29-24(31)20(23(30)27-25(29)32)14-17-11-12-22-19(13-17)16(2)15-26(3,4)28(22)5/h7-14,16H,6,15H2,1-5H3,(H,27,30,32)/b20-14+/t16-/m1/s1
InChIKeyZWELYSYAJFIKOP-ZGPWBKFBSA-N
XLogP4.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.80
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-ethylphenyl)-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-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-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
(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
(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
(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
2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99130410
(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
(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50860050
(5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 125043429
(5Z)-1-(2-ethylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50858800
(5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99886043

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccccc1N1C(=O)/C(=C/c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)C(=O)NC1=S.
What is the InChIKey of (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?
The InChIKey is ZWELYSYAJFIKOP-ZGPWBKFBSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-6-18-9-7-8-10-21(18)29-24(31)20(23(30)27-25(29)32)14-17-11-12-22-19(13-17)16(2)15-26(3,4)28(22)5/h7-14,16H,6,15H2,1-5H3,(H,27,30,32)/b20-14+/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.60 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99885402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).