(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

C28H33N3O3S — CID 50862271

About (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

(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 (PubChem CID 50862271) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 50862271
• Molecular Formula: C28H33N3O3S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.22
• IUPAC Name: (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
• SMILES: CCCN1c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(OCC)cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C28H33N3O3S/c1-6-14-30-24-13-8-19(15-22(24)18(3)17-28(30,4)5)16-23-25(32)29-27(35)31(26(23)33)20-9-11-21(12-10-20)34-7-2/h8-13,15-16,18H,6-7,14,17H2,1-5H3,(H,29,32,35)/b23-16-
• InChIKey: ZWZXRNABDWLOJA-KQWNVCNZSA-N
• XLogP: 5.42
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCN1c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(OCC)cc4)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (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?

The InChIKey is ZWZXRNABDWLOJA-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-6-14-30-24-13-8-19(15-22(24)18(3)17-28(30,4)5)16-23-25(32)29-27(35)31(26(23)33)20-9-11-21(12-10-20)34-7-2/h8-13,15-16,18H,6-7,14,17H2,1-5H3,(H,29,32,35)/b23-16-.

What are the key properties of (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?

(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 has a molecular weight of 491.66 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 50862271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).