(5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione

C23H29N3O2S — CID 132663985

IUPAC(5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3C(C)C)C(=O)NC1=S
InChIInChI=1S/C23H29N3O2S/c1-7-10-25-21(28)18(20(27)24-22(25)29)12-16-8-9-19-17(11-16)15(4)13-23(5,6)26(19)14(2)3/h7-9,11-12,14-15H,1,10,13H2,2-6H3,(H,24,27,29)/b18-12-
InChIKeySWTMQJDGJGIIPI-PDGQHHTCSA-N
MW411.57 g/mol
LogP4.00
Rot. Bonds4

About (5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione

(5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 132663985) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
PubChem CID132663985
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name(5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3C(C)C)C(=O)NC1=S
InChIInChI=1S/C23H29N3O2S/c1-7-10-25-21(28)18(20(27)24-22(25)29)12-16-8-9-19-17(11-16)15(4)13-23(5,6)26(19)14(2)3/h7-9,11-12,14-15H,1,10,13H2,2-6H3,(H,24,27,29)/b18-12-
InChIKeySWTMQJDGJGIIPI-PDGQHHTCSA-N
XLogP4.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.00
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(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
(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)-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-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132679858
(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50861574
2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99130410
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
(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)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7179323
(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
(5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50864172
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (CID 132663985) is (5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3C(C)C)C(=O)NC1=S.
What is the InChIKey of (5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is SWTMQJDGJGIIPI-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-7-10-25-21(28)18(20(27)24-22(25)29)12-16-8-9-19-17(11-16)15(4)13-23(5,6)26(19)14(2)3/h7-9,11-12,14-15H,1,10,13H2,2-6H3,(H,24,27,29)/b18-12-.
What are the key properties of (5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?
(5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 411.57 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 132663985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).