dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate

C28H28F3NO5S — CID 88639763

IUPACdimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(N2C=CCC=C2C)c(CCC(SC(C)=O)c2ccccc2)c(C(=O)OC)c1C(F)(F)F
InChIInChI=1S/C28H28F3NO5S/c1-17-10-8-9-15-32(17)22-16-21(26(34)36-3)25(28(29,30)31)24(27(35)37-4)20(22)13-14-23(38-18(2)33)19-11-6-5-7-12-19/h5-7,9-12,15-16,23H,8,13-14H2,1-4H3
InChIKeyFZNHNJPXZWDGCC-UHFFFAOYSA-N
MW547.60 g/mol
LogP6.86
Rot. Bonds8

About dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate

dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate (PubChem CID 88639763) has the molecular formula C28H28F3NO5S and a molecular weight of 547.60 g/mol. Its IUPAC name is dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate
PubChem CID88639763
Molecular FormulaC28H28F3NO5S
Molecular Weight547.60 g/mol
Exact Mass547.16
IUPAC Namedimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(N2C=CCC=C2C)c(CCC(SC(C)=O)c2ccccc2)c(C(=O)OC)c1C(F)(F)F
InChIInChI=1S/C28H28F3NO5S/c1-17-10-8-9-15-32(17)22-16-21(26(34)36-3)25(28(29,30)31)24(27(35)37-4)20(22)13-14-23(38-18(2)33)19-11-6-5-7-12-19/h5-7,9-12,15-16,23H,8,13-14H2,1-4H3
InChIKeyFZNHNJPXZWDGCC-UHFFFAOYSA-N
XLogP6.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate (CID 88639763) is dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate is COC(=O)c1cc(N2C=CCC=C2C)c(CCC(SC(C)=O)c2ccccc2)c(C(=O)OC)c1C(F)(F)F.
What is the InChIKey of dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate?
The InChIKey is FZNHNJPXZWDGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO5S/c1-17-10-8-9-15-32(17)22-16-21(26(34)36-3)25(28(29,30)31)24(27(35)37-4)20(22)13-14-23(38-18(2)33)19-11-6-5-7-12-19/h5-7,9-12,15-16,23H,8,13-14H2,1-4H3.
What are the key properties of dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate?
dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate has a molecular weight of 547.60 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 88639763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).