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

C29H26FNO4S — CID 58249486

IUPAC5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)CC(=O)Cc4ccccc4C)c(F)c3)c2cc1OC
InChIInChI=1S/C29H26FNO4S/c1-18-6-4-5-7-19(18)12-21(32)14-23(36)13-20-8-9-22(15-25(20)30)35-27-10-11-31-26-17-29(34-3)28(33-2)16-24(26)27/h4-11,15-17H,12-14H2,1-3H3
InChIKeyHYYPDSVQRJGIGS-UHFFFAOYSA-N
MW503.60 g/mol
LogP6.61
Rot. Bonds10

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

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one (PubChem CID 58249486) has the molecular formula C29H26FNO4S and a molecular weight of 503.60 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one
PubChem CID58249486
Molecular FormulaC29H26FNO4S
Molecular Weight503.60 g/mol
Exact Mass503.16
IUPAC Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)CC(=O)Cc4ccccc4C)c(F)c3)c2cc1OC
InChIInChI=1S/C29H26FNO4S/c1-18-6-4-5-7-19(18)12-21(32)14-23(36)13-20-8-9-22(15-25(20)30)35-27-10-11-31-26-17-29(34-3)28(33-2)16-24(26)27/h4-11,15-17H,12-14H2,1-3H3
InChIKeyHYYPDSVQRJGIGS-UHFFFAOYSA-N
XLogP6.61
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.61
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

1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249610
5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one
CID 58249551
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)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one
CID 58249507
6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one
CID 58249600
1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272950
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione
CID 58249411
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-methyl-2-pyridinyl)pentane-2,4-dione
CID 58249565
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate
CID 155671429
1-[2-fluoro-4-(7-methoxy-6-methylquinolin-4-yl)oxyphenyl]-3-methylurea
CID 70953580
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one?
The IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one (CID 58249486) is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one is COc1cc2nccc(Oc3ccc(CC(=S)CC(=O)Cc4ccccc4C)c(F)c3)c2cc1OC.
What is the InChIKey of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one?
The InChIKey is HYYPDSVQRJGIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO4S/c1-18-6-4-5-7-19(18)12-21(32)14-23(36)13-20-8-9-22(15-25(20)30)35-27-10-11-31-26-17-29(34-3)28(33-2)16-24(26)27/h4-11,15-17H,12-14H2,1-3H3.
What are the key properties of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one?
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one has a molecular weight of 503.60 g/mol, XLogP of 6.61, 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-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 58249486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).