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

C43H45N7O7S2 — CID 159698158

IUPAC4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCSc1nnc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(C)c2C)s1.COc1cc2nccc(Oc3ccc(N)c(C)c3C)c2cc1OC
InChIInChI=1S/C24H25N5O4S2.C19H20N2O3/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;1-11-12(2)16(6-5-14(11)20)24-17-7-8-21-15-10-19(23-4)18(22-3)9-13(15)17/h7-12H,6H2,1-5H3,(H2,26,27,28,30);5-10H,20H2,1-4H3
InChIKeyMXGXDRKKSLDBEY-UHFFFAOYSA-N
MW836.01 g/mol
LogP10.51
Rot. Bonds12

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

4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 159698158) has the molecular formula C43H45N7O7S2 and a molecular weight of 836.01 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID159698158
Molecular FormulaC43H45N7O7S2
Molecular Weight836.01 g/mol
Exact Mass835.28
IUPAC Name4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCSc1nnc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(C)c2C)s1.COc1cc2nccc(Oc3ccc(N)c(C)c3C)c2cc1OC
InChIInChI=1S/C24H25N5O4S2.C19H20N2O3/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;1-11-12(2)16(6-5-14(11)20)24-17-7-8-21-15-10-19(23-4)18(22-3)9-13(15)17/h7-12H,6H2,1-5H3,(H2,26,27,28,30);5-10H,20H2,1-4H3
InChIKeyMXGXDRKKSLDBEY-UHFFFAOYSA-N
XLogP10.51
TPSA174.09 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.01
LogP ≤ 510.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;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 4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 159698158) is 4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;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 4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;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 4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;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.COc1cc2nccc(Oc3ccc(N)c(C)c3C)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is MXGXDRKKSLDBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2.C19H20N2O3/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;1-11-12(2)16(6-5-14(11)20)24-17-7-8-21-15-10-19(23-4)18(22-3)9-13(15)17/h7-12H,6H2,1-5H3,(H2,26,27,28,30);5-10H,20H2,1-4H3.
What are the key properties of 4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;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 836.01 g/mol, XLogP of 10.51, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;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 159698158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).