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

C28H31N3O4S — CID 50869851

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

(5Z)-1-(4-methoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50869851) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is (5Z)-1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 50869851
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: (5Z)-1-(4-methoxyphenyl)-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(c4ccc(OC)cc4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C28H31N3O4S/c1-7-12-30-23-15-24(35-6)18(13-21(23)17(2)16-28(30,3)4)14-22-25(32)29-27(36)31(26(22)33)19-8-10-20(34-5)11-9-19/h8-11,13-16H,7,12H2,1-6H3,(H,29,32,36)/b22-14-
• InChIKey: GHEXWXNIEOMXNS-HMAPJEAMSA-N
• XLogP: 4.95
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.95
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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50869851) is (5Z)-1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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(c4ccc(OC)cc4)C3=O)cc2C(C)=CC1(C)C.

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

The InChIKey is GHEXWXNIEOMXNS-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-7-12-30-23-15-24(35-6)18(13-21(23)17(2)16-28(30,3)4)14-22-25(32)29-27(36)31(26(22)33)19-8-10-20(34-5)11-9-19/h8-11,13-16H,7,12H2,1-6H3,(H,29,32,36)/b22-14-.

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

(5Z)-1-(4-methoxyphenyl)-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 505.64 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-methoxyphenyl)-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 50869851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).