(5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C29H33N3O4S — CID 50869859

About (5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50869859) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is (5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 50869859
• Molecular Formula: C29H33N3O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: (5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCCN1c2cc(OC)c(/C=C3/C(=O)NC(=S)N(c4cccc(OCC)c4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C29H33N3O4S/c1-7-12-31-24-16-25(35-6)19(13-22(24)18(3)17-29(31,4)5)14-23-26(33)30-28(37)32(27(23)34)20-10-9-11-21(15-20)36-8-2/h9-11,13-17H,7-8,12H2,1-6H3,(H,30,33,37)/b23-14-
• InChIKey: DABAPXNOJRQTSY-UCQKPKSFSA-N
• XLogP: 5.34
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50869859) is (5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1c2cc(OC)c(/C=C3/C(=O)NC(=S)N(c4cccc(OCC)c4)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is DABAPXNOJRQTSY-UCQKPKSFSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-7-12-31-24-16-25(35-6)19(13-22(24)18(3)17-29(31,4)5)14-23-26(33)30-28(37)32(27(23)34)20-10-9-11-21(15-20)36-8-2/h9-11,13-17H,7-8,12H2,1-6H3,(H,30,33,37)/b23-14-.

What are the key properties of (5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 519.67 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50869859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).