ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate

C19H18F3NO3S2 — CID 2821005

IUPACethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(Sc2ccc(C(F)(F)F)cn2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C19H18F3NO3S2/c1-4-26-16(25)15-11-7-18(2,3)8-12(24)14(11)17(28-15)27-13-6-5-10(9-23-13)19(20,21)22/h5-6,9H,4,7-8H2,1-3H3
InChIKeyMGVCIKJFODMSTN-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.64
Rot. Bonds4

About ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate

ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 2821005) has the molecular formula C19H18F3NO3S2 and a molecular weight of 429.49 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID2821005
Molecular FormulaC19H18F3NO3S2
Molecular Weight429.49 g/mol
Exact Mass429.07
IUPAC Nameethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(Sc2ccc(C(F)(F)F)cn2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C19H18F3NO3S2/c1-4-26-16(25)15-11-7-18(2,3)8-12(24)14(11)17(28-15)27-13-6-5-10(9-23-13)19(20,21)22/h5-6,9H,4,7-8H2,1-3H3
InChIKeyMGVCIKJFODMSTN-UHFFFAOYSA-N
XLogP5.64
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-(5-pyridin-4-ylthiophen-2-yl)-3H-2-benzofuran-1-one
CID 127029800
Methyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 2739080
5-Ethoxycarbonyl-2-(4-fluorophenyl)-3-(pyridin-4-yl)thiophene
CID 21988507
Ethyl 2-amino-5-(4-pyridin-4-ylphenyl)-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate
CID 44456728
Ethyl 5-methylthio-3-(4-(3-pyridyl)phenyl)thiophene-2-carboxylate
CID 474808
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate
CID 2800622
Methyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 2820744
Ethyl 4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate
CID 16388538
Methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate
CID 59983765
Ethyl 2-amino-5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate
CID 68860987
Methyl 3-[4-(4,4-difluorocyclohexyl)pyridin-3-yl]thiophene-2-carboxylate
CID 118200268
Benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
CID 138593879

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 2821005) is ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(Sc2ccc(C(F)(F)F)cn2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is MGVCIKJFODMSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S2/c1-4-26-16(25)15-11-7-18(2,3)8-12(24)14(11)17(28-15)27-13-6-5-10(9-23-13)19(20,21)22/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate?
ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 429.49 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2821005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).