1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea

C22H20ClN5O4S — CID 23118598

About 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea

1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 23118598) has the molecular formula C22H20ClN5O4S and a molecular weight of 485.95 g/mol. Its IUPAC name is 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
• PubChem CID: 23118598
• Molecular Formula: C22H20ClN5O4S
• Molecular Weight: 485.95 g/mol
• Exact Mass: 485.09
• IUPAC Name: 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
• SMILES: CCc1nnc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2Cl)s1
• InChI: InChI=1S/C22H20ClN5O4S/c1-4-20-27-28-22(33-20)26-21(29)25-15-6-5-12(9-14(15)23)32-17-7-8-24-16-11-19(31-3)18(30-2)10-13(16)17/h5-11H,4H2,1-3H3,(H2,25,26,28,29)
• InChIKey: IVFMWZPGVIQZCG-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 107.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.95
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?

The IUPAC name of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea (CID 23118598) is 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea.

What is the SMILES notation for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?

The canonical SMILES for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea is CCc1nnc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2Cl)s1.

What is the InChIKey of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?

The InChIKey is IVFMWZPGVIQZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4S/c1-4-20-27-28-22(33-20)26-21(29)25-15-6-5-12(9-14(15)23)32-17-7-8-24-16-11-19(31-3)18(30-2)10-13(16)17/h5-11H,4H2,1-3H3,(H2,25,26,28,29).

What are the key properties of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?

1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 485.95 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 23118598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).