4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide

C23H21ClFN3O3S — CID 158445800

IUPAC4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)N4CCCC4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C23H21ClFN3O3S/c1-30-19-12-16-14(11-15(19)23(26)29)17(6-7-27-16)31-18-5-4-13(21(24)22(18)25)10-20(32)28-8-2-3-9-28/h4-7,11-12H,2-3,8-10H2,1H3,(H2,26,29)
InChIKeyKZNGWFXSQYQXFI-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.89
Rot. Bonds6

About 4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 158445800) has the molecular formula C23H21ClFN3O3S and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID158445800
Molecular FormulaC23H21ClFN3O3S
Molecular Weight473.96 g/mol
Exact Mass473.10
IUPAC Name4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)N4CCCC4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C23H21ClFN3O3S/c1-30-19-12-16-14(11-15(19)23(26)29)17(6-7-27-16)31-18-5-4-13(21(24)22(18)25)10-20(32)28-8-2-3-9-28/h4-7,11-12H,2-3,8-10H2,1H3,(H2,26,29)
InChIKeyKZNGWFXSQYQXFI-UHFFFAOYSA-N
XLogP4.89
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Lenvatinib
CID 9823820
Pamufetinib
CID 44247727
4-[5-[(4-Chlorophenyl)carbamoyl]naphthalen-2-yl]oxy-7-methoxyquinoline-6-carboxamide
CID 24822268
6-(6-acetyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)naphthalene-1-carboxamide
CID 52940860
4-[[5-(Aminocarbonyl)-2-naphthalenyl]oxy]-7-methoxy-6-quinolinecarboxamide
CID 11211389
1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N-cyclopropylcyclopropane-1,1-dicarboxamide
CID 134334010
6-(6-Acetyl-7-methoxyquinolin-4-yl)oxynaphthalene-1-carboxamide
CID 52940598
1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350391
4-Chloro-7-methoxyquinoline-6-carboxamide
CID 22936418
(4-((6-(Aminocarbonyl)-7-methoxy-4-quinolinyl)oxy)-2-chlorophenyl)carbamic acid phenyl ester
CID 22936529
4-[3-Chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333772
4-(3-Acetamido-5-methoxyphenoxy)-7-methoxyquinoline-6-carboxamide
CID 166095714

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide (CID 158445800) is 4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(CC(=S)N4CCCC4)c(Cl)c3F)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is KZNGWFXSQYQXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S/c1-30-19-12-16-14(11-15(19)23(26)29)17(6-7-27-16)31-18-5-4-13(21(24)22(18)25)10-20(32)28-8-2-3-9-28/h4-7,11-12H,2-3,8-10H2,1H3,(H2,26,29).
What are the key properties of 4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-fluoro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 158445800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).