2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide

C28H26ClN3O6S — CID 87925157

IUPAC2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)N(S)C(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3)c2cc1OC
InChIInChI=1S/C28H26ClN3O6S/c1-28(2,38-20-9-5-17(29)6-10-20)26(33)32(39)27(34)31-18-7-11-19(12-8-18)37-23-13-14-30-22-16-25(36-4)24(35-3)15-21(22)23/h5-16,39H,1-4H3,(H,31,34)
InChIKeyFANCXQATLGMRJG-UHFFFAOYSA-N
MW568.05 g/mol
LogP6.76
Rot. Bonds8

About 2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide

2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide (PubChem CID 87925157) has the molecular formula C28H26ClN3O6S and a molecular weight of 568.05 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide
PubChem CID87925157
Molecular FormulaC28H26ClN3O6S
Molecular Weight568.05 g/mol
Exact Mass567.12
IUPAC Name2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)N(S)C(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3)c2cc1OC
InChIInChI=1S/C28H26ClN3O6S/c1-28(2,38-20-9-5-17(29)6-10-20)26(33)32(39)27(34)31-18-7-11-19(12-8-18)37-23-13-14-30-22-16-25(36-4)24(35-3)15-21(22)23/h5-16,39H,1-4H3,(H,31,34)
InChIKeyFANCXQATLGMRJG-UHFFFAOYSA-N
XLogP6.76
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.05
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]anilino]formamide
CID 151588460
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
N-(4-chlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]propanamide
CID 142073553
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methoxyphenyl)-1-methylurea
CID 22132699
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride
CID 23022726
1-(2,6-dichlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11225457
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883
methyl 4-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]benzoate
CID 22132633
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide
CID 171780286
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(2-methoxyphenyl)carbamoyl]urea
CID 22935499

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide (CID 87925157) is 2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide is COc1cc2nccc(Oc3ccc(NC(=O)N(S)C(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3)c2cc1OC.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide?
The InChIKey is FANCXQATLGMRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O6S/c1-28(2,38-20-9-5-17(29)6-10-20)26(33)32(39)27(34)31-18-7-11-19(12-8-18)37-23-13-14-30-22-16-25(36-4)24(35-3)15-21(22)23/h5-16,39H,1-4H3,(H,31,34).
What are the key properties of 2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide?
2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide has a molecular weight of 568.05 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-methyl-N-sulfanylpropanamide is sourced from PubChem (CID 87925157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).