4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide

C23H20ClFN2O3S — CID 149341217

IUPAC4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3cc(Cl)c(CC(=S)CC4CC4)cc3F)c2cc1C(N)=O
InChIInChI=1S/C23H20ClFN2O3S/c1-29-21-11-19-15(9-16(21)23(26)28)20(4-5-27-19)30-22-10-17(24)13(8-18(22)25)7-14(31)6-12-2-3-12/h4-5,8-12H,2-3,6-7H2,1H3,(H2,26,28)
InChIKeyYEFCXHUCGYTNIH-UHFFFAOYSA-N
MW458.94 g/mol
LogP5.64
Rot. Bonds8

About 4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide

4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 149341217) has the molecular formula C23H20ClFN2O3S and a molecular weight of 458.94 g/mol. Its IUPAC name is 4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID149341217
Molecular FormulaC23H20ClFN2O3S
Molecular Weight458.94 g/mol
Exact Mass458.09
IUPAC Name4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3cc(Cl)c(CC(=S)CC4CC4)cc3F)c2cc1C(N)=O
InChIInChI=1S/C23H20ClFN2O3S/c1-29-21-11-19-15(9-16(21)23(26)28)20(4-5-27-19)30-22-10-17(24)13(8-18(22)25)7-14(31)6-12-2-3-12/h4-5,8-12H,2-3,6-7H2,1H3,(H2,26,28)
InChIKeyYEFCXHUCGYTNIH-UHFFFAOYSA-N
XLogP5.64
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-3-chlorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide (CID 149341217) is 4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3cc(Cl)c(CC(=S)CC4CC4)cc3F)c2cc1C(N)=O.
What is the InChIKey of 4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is YEFCXHUCGYTNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3S/c1-29-21-11-19-15(9-16(21)23(26)28)20(4-5-27-19)30-22-10-17(24)13(8-18(22)25)7-14(31)6-12-2-3-12/h4-5,8-12H,2-3,6-7H2,1H3,(H2,26,28).
What are the key properties of 4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 458.94 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 149341217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).