2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide

C25H25N3O4S2 — CID 46301970

IUPAC2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide
SMILESCc1cc(SC(C)C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)nc2c(C)cccc12
InChIInChI=1S/C25H25N3O4S2/c1-16-6-4-8-22-17(2)14-23(28-24(16)22)33-18(3)25(29)27-19-9-11-21(12-10-19)34(30,31)26-15-20-7-5-13-32-20/h4-14,18,26H,15H2,1-3H3,(H,27,29)
InChIKeyOCRBIBAQIQTSKK-UHFFFAOYSA-N
MW495.63 g/mol
LogP5.04
Rot. Bonds8

About 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide

2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide (PubChem CID 46301970) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide
PubChem CID46301970
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide
SMILESCc1cc(SC(C)C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)nc2c(C)cccc12
InChIInChI=1S/C25H25N3O4S2/c1-16-6-4-8-22-17(2)14-23(28-24(16)22)33-18(3)25(29)27-19-9-11-21(12-10-19)34(30,31)26-15-20-7-5-13-32-20/h4-14,18,26H,15H2,1-3H3,(H,27,29)
InChIKeyOCRBIBAQIQTSKK-UHFFFAOYSA-N
XLogP5.04
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 7363693
(2R)-N-(3-acetylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 7363698
2-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 46302335
N-(3,4-dimethoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 46301952
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 9456586
4-(furan-2-ylmethylsulfamoyl)-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 55617154
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304368
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 42345164
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-hydroxyphenyl)butanamide
CID 46302009
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 43015178
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 7743634
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 46304079

Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide?
The IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide (CID 46301970) is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide is Cc1cc(SC(C)C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)nc2c(C)cccc12.
What is the InChIKey of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide?
The InChIKey is OCRBIBAQIQTSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-16-6-4-8-22-17(2)14-23(28-24(16)22)33-18(3)25(29)27-19-9-11-21(12-10-19)34(30,31)26-15-20-7-5-13-32-20/h4-14,18,26H,15H2,1-3H3,(H,27,29).
What are the key properties of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide?
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide has a molecular weight of 495.63 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 46301970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).