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

C23H20ClFN2O3S — CID 147640053

IUPAC4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)CC4CC4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C23H20ClFN2O3S/c1-29-20-11-17-15(10-16(20)23(26)28)18(6-7-27-17)30-19-5-4-13(21(24)22(19)25)9-14(31)8-12-2-3-12/h4-7,10-12H,2-3,8-9H2,1H3,(H2,26,28)
InChIKeyGHKYGJUCSLMHIY-UHFFFAOYSA-N
MW458.94 g/mol
LogP5.64
Rot. Bonds8

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

4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 147640053) has the molecular formula C23H20ClFN2O3S and a molecular weight of 458.94 g/mol. Its IUPAC name is 4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID147640053
Molecular FormulaC23H20ClFN2O3S
Molecular Weight458.94 g/mol
Exact Mass458.09
IUPAC Name4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)CC4CC4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C23H20ClFN2O3S/c1-29-20-11-17-15(10-16(20)23(26)28)18(6-7-27-17)30-19-5-4-13(21(24)22(19)25)9-14(31)8-12-2-3-12/h4-7,10-12H,2-3,8-9H2,1H3,(H2,26,28)
InChIKeyGHKYGJUCSLMHIY-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

4-[4-(3-cyclopropyl-2-oxopropyl)-2-methylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 58272598
4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134334082
4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333997
4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 158976873
4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;methane
CID 158976872
4-(4-amino-3-chloro-2-ethoxy-6-fluorophenoxy)-7-methoxyquinoline-6-carboxamide
CID 174194248
7-methoxy-4-(4-nitronaphthalen-1-yl)oxyquinoline-6-carboxamide
CID 169101863
4-(3-chlorophenoxy)-7-methoxyquinoline-6-carboxamide
CID 141404312
4-[2-amino-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 69373218
4-[4-[3-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-2-oxopropyl]-3-chlorophenoxy]-7-methylquinoline-6-carboxamide
CID 157234662
4-[4-(cyclopropylcarbamoylamino)-2,3-dimethylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936630
4-[4-(cyclopropylcarbamoylamino)-2,5-difluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 154625445

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide (CID 147640053) is 4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(CC(=S)CC4CC4)c(Cl)c3F)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is GHKYGJUCSLMHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3S/c1-29-20-11-17-15(10-16(20)23(26)28)18(6-7-27-17)30-19-5-4-13(21(24)22(19)25)9-14(31)8-12-2-3-12/h4-7,10-12H,2-3,8-9H2,1H3,(H2,26,28).
What are the key properties of 4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-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-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 147640053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).