1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C24H25N5O4S2 — CID 23118586

About 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 23118586) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
• PubChem CID: 23118586
• Molecular Formula: C24H25N5O4S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.13
• IUPAC Name: 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
• SMILES: CCSc1nnc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(C)c2C)s1
• InChI: InChI=1S/C24H25N5O4S2/c1-6-34-24-29-28-23(35-24)27-22(30)26-16-7-8-18(14(3)13(16)2)33-19-9-10-25-17-12-21(32-5)20(31-4)11-15(17)19/h7-12H,6H2,1-5H3,(H2,26,27,28,30)
• InChIKey: BZHMADYBSIHYFY-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 107.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 23118586) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

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

The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CCSc1nnc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(C)c2C)s1.

What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?

The InChIKey is BZHMADYBSIHYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c1-6-34-24-29-28-23(35-24)27-22(30)26-16-7-8-18(14(3)13(16)2)33-19-9-10-25-17-12-21(32-5)20(31-4)11-15(17)19/h7-12H,6H2,1-5H3,(H2,26,27,28,30).

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

1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 511.63 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 23118586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).