5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one

C29H32FNO4S — CID 58249526

IUPAC5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)CC(=O)CC4CCC(C)CC4)cc3F)c2cc1OC
InChIInChI=1S/C29H32FNO4S/c1-18-4-6-19(7-5-18)12-21(32)15-22(36)13-20-8-9-27(24(30)14-20)35-26-10-11-31-25-17-29(34-3)28(33-2)16-23(25)26/h8-11,14,16-19H,4-7,12-13,15H2,1-3H3
InChIKeySUMGOHJVQXBDDH-UHFFFAOYSA-N
MW509.64 g/mol
LogP7.27
Rot. Bonds10

About 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one (PubChem CID 58249526) has the molecular formula C29H32FNO4S and a molecular weight of 509.64 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one
PubChem CID58249526
Molecular FormulaC29H32FNO4S
Molecular Weight509.64 g/mol
Exact Mass509.20
IUPAC Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)CC(=O)CC4CCC(C)CC4)cc3F)c2cc1OC
InChIInChI=1S/C29H32FNO4S/c1-18-4-6-19(7-5-18)12-21(32)15-22(36)13-20-8-9-27(24(30)14-20)35-26-10-11-31-25-17-29(34-3)28(33-2)16-23(25)26/h8-11,14,16-19H,4-7,12-13,15H2,1-3H3
InChIKeySUMGOHJVQXBDDH-UHFFFAOYSA-N
XLogP7.27
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one with MolForge

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Related Compounds

1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one
CID 58249457
6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one
CID 58249600
1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249615
5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one
CID 58249551
4-[4-(3-cyclopropyl-2-oxopropyl)-2-methylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 58272598
3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal
CID 165009767
1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249610
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide
CID 90646814
methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate
CID 157288765
2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[5-(4-fluorophenyl)-4-methoxy-6-methylpyridazin-3-yl]ethanone
CID 167708690
4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 147640053
1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]acetyl]-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 157081405

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one?
The IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one (CID 58249526) is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one is COc1cc2nccc(Oc3ccc(CC(=S)CC(=O)CC4CCC(C)CC4)cc3F)c2cc1OC.
What is the InChIKey of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one?
The InChIKey is SUMGOHJVQXBDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO4S/c1-18-4-6-19(7-5-18)12-21(32)15-22(36)13-20-8-9-27(24(30)14-20)35-26-10-11-31-25-17-29(34-3)28(33-2)16-23(25)26/h8-11,14,16-19H,4-7,12-13,15H2,1-3H3.
What are the key properties of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one?
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one has a molecular weight of 509.64 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 58249526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).