(5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol

C33H30N2O4S — CID 11478401

About (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol

(5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol (PubChem CID 11478401) has the molecular formula C33H30N2O4S and a molecular weight of 550.68 g/mol. Its IUPAC name is (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol.

Molecular Properties

• Compound Name: (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol
• PubChem CID: 11478401
• Molecular Formula: C33H30N2O4S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.19
• IUPAC Name: (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol
• SMILES: COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1/C(C)=N/Oc1ccccc1)O2)C(C)=CC(C)(C)N3
• InChI: InChI=1S/C33H30N2O4S/c1-19-18-33(3,4)34-24-12-11-23-30(29(19)24)27(38-26-14-13-25(36)32(37-5)31(23)26)17-28-22(15-16-40-28)20(2)35-39-21-9-7-6-8-10-21/h6-18,34,36H,1-5H3/b27-17-,35-20+
• InChIKey: WSCGWVXMROCILW-LNULUVBFSA-N
• XLogP: 8.43
• TPSA: 72.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol?

The IUPAC name of (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol (CID 11478401) is (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol.

What is the SMILES notation for (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol?

The canonical SMILES for (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol is COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1/C(C)=N/Oc1ccccc1)O2)C(C)=CC(C)(C)N3.

What is the InChIKey of (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol?

The InChIKey is WSCGWVXMROCILW-LNULUVBFSA-N. The full InChI is InChI=1S/C33H30N2O4S/c1-19-18-33(3,4)34-24-12-11-23-30(29(19)24)27(38-26-14-13-25(36)32(37-5)31(23)26)17-28-22(15-16-40-28)20(2)35-39-21-9-7-6-8-10-21/h6-18,34,36H,1-5H3/b27-17-,35-20+.

What are the key properties of (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol?

(5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol has a molecular weight of 550.68 g/mol, XLogP of 8.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-[(E)-C-methyl-N-phenoxycarbonimidoyl]thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol is sourced from PubChem (CID 11478401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).