methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate

C14H12F3NO3S — CID 78786685

IUPACmethyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CSc2ccc(C(F)(F)F)cn2)oc1C
InChIInChI=1S/C14H12F3NO3S/c1-8-11(13(19)20-2)5-10(21-8)7-22-12-4-3-9(6-18-12)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyMRERSIPKGCPOKY-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.08
Rot. Bonds4

About methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate

methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate (PubChem CID 78786685) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate
PubChem CID78786685
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Namemethyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CSc2ccc(C(F)(F)F)cn2)oc1C
InChIInChI=1S/C14H12F3NO3S/c1-8-11(13(19)20-2)5-10(21-8)7-22-12-4-3-9(6-18-12)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyMRERSIPKGCPOKY-UHFFFAOYSA-N
XLogP4.08
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate with MolForge

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Related Compounds

(4-(Methoxycarbonyl)-5-methylfuran-2-yl)methyl 2-(methylthio)nicotinate
CID 2096951
2-(5-Carboxyfurfurylthio)-5-(trifluoromethyl)pyridine
CID 2736458
(Propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
CID 2821407
Methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 2099001
Methyl 5-({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}methyl)furan-2-carboxylate
CID 2775254
2-Methyl-1-[5-[[5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]furan-2-yl]propan-1-one
CID 142817564
2-[(2-Furylmethyl)thio]-5-(trifluoromethyl)pyridine
CID 2780633
2-({[3-(Ethoxycarbonyl)-4,5,6,7-tetrafluorobenzo[b]furan-2-yl]methyl}thio)pyridinium-1-olate
CID 2781494
Ethyl 4-carbamoyl-2-methyl-5-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]furan-3-carboxylate
CID 24230437
5-({[5-(Trifluoromethyl)-2-pyridyl]thio}methyl)-2-furoate
CID 40432241
3-[[5-(Trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid
CID 43244448
2-Methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid
CID 43417356

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate (CID 78786685) is methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate is COC(=O)c1cc(CSc2ccc(C(F)(F)F)cn2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate?
The InChIKey is MRERSIPKGCPOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-8-11(13(19)20-2)5-10(21-8)7-22-12-4-3-9(6-18-12)14(15,16)17/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate?
methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 78786685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).