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

C18H16F3NO3S2 — CID 2820744

IUPACmethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCOC(=O)c1sc(Sc2ccc(C(F)(F)F)cn2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C18H16F3NO3S2/c1-17(2)6-10-13(11(23)7-17)16(27-14(10)15(24)25-3)26-12-5-4-9(8-22-12)18(19,20)21/h4-5,8H,6-7H2,1-3H3
InChIKeyFCRQHGXIGGDZMC-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.25
Rot. Bonds3

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

methyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 2820744) has the molecular formula C18H16F3NO3S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is methyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID2820744
Molecular FormulaC18H16F3NO3S2
Molecular Weight415.46 g/mol
Exact Mass415.05
IUPAC Namemethyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCOC(=O)c1sc(Sc2ccc(C(F)(F)F)cn2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C18H16F3NO3S2/c1-17(2)6-10-13(11(23)7-17)16(27-14(10)15(24)25-3)26-12-5-4-9(8-22-12)18(19,20)21/h4-5,8H,6-7H2,1-3H3
InChIKeyFCRQHGXIGGDZMC-UHFFFAOYSA-N
XLogP5.25
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 2820744) is methyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate is COC(=O)c1sc(Sc2ccc(C(F)(F)F)cn2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of methyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is FCRQHGXIGGDZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3S2/c1-17(2)6-10-13(11(23)7-17)16(27-14(10)15(24)25-3)26-12-5-4-9(8-22-12)18(19,20)21/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate?
methyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 415.46 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-4-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2820744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).