3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one

C24H21NO4S — CID 4149885

IUPAC3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccco2)Sc2cccc3cccnc23)cc1OC
InChIInChI=1S/C24H21NO4S/c1-27-20-11-10-17(14-21(20)28-2)23(15-18(26)19-8-5-13-29-19)30-22-9-3-6-16-7-4-12-25-24(16)22/h3-14,23H,15H2,1-2H3
InChIKeyACNGCUNXAIQROK-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.95
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one

3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one (PubChem CID 4149885) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one
PubChem CID4149885
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccco2)Sc2cccc3cccnc23)cc1OC
InChIInChI=1S/C24H21NO4S/c1-27-20-11-10-17(14-21(20)28-2)23(15-18(26)19-8-5-13-29-19)30-22-9-3-6-16-7-4-12-25-24(16)22/h3-14,23H,15H2,1-2H3
InChIKeyACNGCUNXAIQROK-UHFFFAOYSA-N
XLogP5.95
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one (CID 4149885) is 3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one is COc1ccc(C(CC(=O)c2ccco2)Sc2cccc3cccnc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one?
The InChIKey is ACNGCUNXAIQROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-27-20-11-10-17(14-21(20)28-2)23(15-18(26)19-8-5-13-29-19)30-22-9-3-6-16-7-4-12-25-24(16)22/h3-14,23H,15H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one?
3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one has a molecular weight of 419.50 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-quinolin-8-ylsulfanylpropan-1-one is sourced from PubChem (CID 4149885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).