(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H30ClN3O2S — CID 50861047

About (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50861047) has the molecular formula C27H30ClN3O2S and a molecular weight of 496.08 g/mol. Its IUPAC name is (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 50861047
• Molecular Formula: C27H30ClN3O2S
• Molecular Weight: 496.08 g/mol
• Exact Mass: 495.17
• IUPAC Name: (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCc1ccc(N2C(=O)/C(=C\c3cc4c(cc3Cl)N(CC)C(C)(C)CC4C)C(=O)NC2=S)cc1
• InChI: InChI=1S/C27H30ClN3O2S/c1-6-17-8-10-19(11-9-17)31-25(33)21(24(32)29-26(31)34)13-18-12-20-16(3)15-27(4,5)30(7-2)23(20)14-22(18)28/h8-14,16H,6-7,15H2,1-5H3,(H,29,32,34)/b21-13-
• InChIKey: HIFJMNHOLQVGCJ-BKUYFWCQSA-N
• XLogP: 5.85
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.08
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50861047) is (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)/C(=C\c3cc4c(cc3Cl)N(CC)C(C)(C)CC4C)C(=O)NC2=S)cc1.

What is the InChIKey of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is HIFJMNHOLQVGCJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H30ClN3O2S/c1-6-17-8-10-19(11-9-17)31-25(33)21(24(32)29-26(31)34)13-18-12-20-16(3)15-27(4,5)30(7-2)23(20)14-22(18)28/h8-14,16H,6-7,15H2,1-5H3,(H,29,32,34)/b21-13-.

What are the key properties of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 496.08 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50861047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).