1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one

C28H31NO4S — CID 58249457

IUPAC1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)CC(=O)CC4CCCCC4)cc3)c2cc1OC
InChIInChI=1S/C28H31NO4S/c1-31-27-17-24-25(18-28(27)32-2)29-13-12-26(24)33-22-10-8-20(9-11-22)15-23(34)16-21(30)14-19-6-4-3-5-7-19/h8-13,17-19H,3-7,14-16H2,1-2H3
InChIKeySDXHGIJTGJJWRA-UHFFFAOYSA-N
MW477.63 g/mol
LogP6.89
Rot. Bonds10

About 1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one

1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one (PubChem CID 58249457) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one
PubChem CID58249457
Molecular FormulaC28H31NO4S
Molecular Weight477.63 g/mol
Exact Mass477.20
IUPAC Name1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)CC(=O)CC4CCCCC4)cc3)c2cc1OC
InChIInChI=1S/C28H31NO4S/c1-31-27-17-24-25(18-28(27)32-2)29-13-12-26(24)33-22-10-8-20(9-11-22)15-23(34)16-21(30)14-19-6-4-3-5-7-19/h8-13,17-19H,3-7,14-16H2,1-2H3
InChIKeySDXHGIJTGJJWRA-UHFFFAOYSA-N
XLogP6.89
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 56.89
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'}

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Related Compounds

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one
CID 58249526
5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one
CID 58249551
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one
CID 58249507
1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249615
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione
CID 58249480
1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249610
1-(3-chlorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pentane-2,4-dione
CID 58249375
1-cyclopropyl-3-[4-(7-methyl-6-propanoylquinolin-4-yl)oxyphenyl]propan-2-one
CID 58272886
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-methyl-2-pyridinyl)pentane-2,4-dione
CID 58249565
methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate
CID 58249424
2-(3,4-dimethoxyphenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 152648895

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one?
The IUPAC name of 1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one (CID 58249457) is 1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one.
What is the SMILES notation for 1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one?
The canonical SMILES for 1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one is COc1cc2nccc(Oc3ccc(CC(=S)CC(=O)CC4CCCCC4)cc3)c2cc1OC.
What is the InChIKey of 1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one?
The InChIKey is SDXHGIJTGJJWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4S/c1-31-27-17-24-25(18-28(27)32-2)29-13-12-26(24)33-22-10-8-20(9-11-22)15-23(34)16-21(30)14-19-6-4-3-5-7-19/h8-13,17-19H,3-7,14-16H2,1-2H3.
What are the key properties of 1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one?
1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one has a molecular weight of 477.63 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 58249457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).