2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea

C39H34Cl2N6O7S — CID 159385816

IUPAC2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCOc1cc2nccc(Oc3ccc(N)c(Cl)c3)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)Nc4nc(C)cs4)c(Cl)c3)c2cc1OC
InChIInChI=1S/C22H19ClN4O4S.C17H15ClN2O3/c1-12-11-32-22(25-12)27-21(28)26-16-5-4-13(8-15(16)23)31-18-6-7-24-17-10-20(30-3)19(29-2)9-14(17)18;1-21-16-8-11-14(9-17(16)22-2)20-6-5-15(11)23-10-3-4-13(19)12(18)7-10/h4-11H,1-3H3,(H2,25,26,27,28);3-9H,19H2,1-2H3
InChIKeyLLMBJDOREHETEJ-UHFFFAOYSA-N
MW801.71 g/mol
LogP10.39
Rot. Bonds10

About 2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea

2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea (PubChem CID 159385816) has the molecular formula C39H34Cl2N6O7S and a molecular weight of 801.71 g/mol. Its IUPAC name is 2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
PubChem CID159385816
Molecular FormulaC39H34Cl2N6O7S
Molecular Weight801.71 g/mol
Exact Mass800.16
IUPAC Name2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCOc1cc2nccc(Oc3ccc(N)c(Cl)c3)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)Nc4nc(C)cs4)c(Cl)c3)c2cc1OC
InChIInChI=1S/C22H19ClN4O4S.C17H15ClN2O3/c1-12-11-32-22(25-12)27-21(28)26-16-5-4-13(8-15(16)23)31-18-6-7-24-17-10-20(30-3)19(29-2)9-14(17)18;1-21-16-8-11-14(9-17(16)22-2)20-6-5-15(11)23-10-3-4-13(19)12(18)7-10/h4-11H,1-3H3,(H2,25,26,27,28);3-9H,19H2,1-2H3
InChIKeyLLMBJDOREHETEJ-UHFFFAOYSA-N
XLogP10.39
TPSA161.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.71
LogP ≤ 510.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-(7-methoxy-6-methylquinolin-4-yl)oxyphenyl]-3-(1,3-thiazol-2-yl)urea
CID 88925883
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 23118598
2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;ethane
CID 142885243
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid
CID 86603570
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 56603459
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 90349736
1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea
CID 142651684
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 10075742
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chloroaniline
CID 89257165
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea (CID 159385816) is 2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea is COc1cc2nccc(Oc3ccc(N)c(Cl)c3)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)Nc4nc(C)cs4)c(Cl)c3)c2cc1OC.
What is the InChIKey of 2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is LLMBJDOREHETEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S.C17H15ClN2O3/c1-12-11-32-22(25-12)27-21(28)26-16-5-4-13(8-15(16)23)31-18-6-7-24-17-10-20(30-3)19(29-2)9-14(17)18;1-21-16-8-11-14(9-17(16)22-2)20-6-5-15(11)23-10-3-4-13(19)12(18)7-10/h4-11H,1-3H3,(H2,25,26,27,28);3-9H,19H2,1-2H3.
What are the key properties of 2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 801.71 g/mol, XLogP of 10.39, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 159385816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).