bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate

C31H33FN4O5S — CID 87306234

About bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate

bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate (PubChem CID 87306234) has the molecular formula C31H33FN4O5S and a molecular weight of 592.69 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate.

Molecular Properties

• Compound Name: bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate
• PubChem CID: 87306234
• Molecular Formula: C31H33FN4O5S
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.22
• IUPAC Name: bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate
• SMILES: CCN(CC)CCOc1cc2nccc(Oc3ccc(N(SC(C)=O)C(N)=O)cc3F)c2cc1OC.c1cc2cc-2c1
• InChI: InChI=1S/C25H29FN4O5S.C6H4/c1-5-29(6-2)11-12-34-24-15-20-18(14-23(24)33-4)21(9-10-28-20)35-22-8-7-17(13-19(22)26)30(25(27)32)36-16(3)31;1-2-5-4-6(5)3-1/h7-10,13-15H,5-6,11-12H2,1-4H3,(H2,27,32);1-4H
• InChIKey: ZIDJVNJQJNWHIF-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 107.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate?

The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate (CID 87306234) is bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate.

What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate?

The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate is CCN(CC)CCOc1cc2nccc(Oc3ccc(N(SC(C)=O)C(N)=O)cc3F)c2cc1OC.c1cc2cc-2c1.

What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate?

The InChIKey is ZIDJVNJQJNWHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O5S.C6H4/c1-5-29(6-2)11-12-34-24-15-20-18(14-23(24)33-4)21(9-10-28-20)35-22-8-7-17(13-19(22)26)30(25(27)32)36-16(3)31;1-2-5-4-6(5)3-1/h7-10,13-15H,5-6,11-12H2,1-4H3,(H2,27,32);1-4H.

What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate?

bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate has a molecular weight of 592.69 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate is sourced from PubChem (CID 87306234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).