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

C13H10F3NO3S — CID 2775254

IUPACmethyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C13H10F3NO3S/c1-19-12(18)10-4-3-9(20-10)7-21-11-5-2-8(6-17-11)13(14,15)16/h2-6H,7H2,1H3
InChIKeyGPVOSRWCXYBDCC-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.77
Rot. Bonds4

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

methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 2775254) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
PubChem CID2775254
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Namemethyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C13H10F3NO3S/c1-19-12(18)10-4-3-9(20-10)7-21-11-5-2-8(6-17-11)13(14,15)16/h2-6H,7H2,1H3
InChIKeyGPVOSRWCXYBDCC-UHFFFAOYSA-N
XLogP3.77
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-({[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanyl}methyl)-2-furoate
CID 3559528
3-(Pyridin-2-ylsulfanylmethyl)-benzofuran-2-carboxylic acid
CID 646827
(4-(Methoxycarbonyl)-5-methylfuran-2-yl)methyl 2-(methylthio)nicotinate
CID 2096951
2-(5-Carboxyfurfurylthio)-5-(trifluoromethyl)pyridine
CID 2736458
5-[[5-(Trifluoromethyl)pyridin-2-yl]sulfanylmethyl]furan-2-carbohydrazide
CID 2821357
5-[[5-(Trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylic acid
CID 2821399
(Propan-2-ylideneamino) 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
CID 2821407
Furane-2-carboxylic acid, 5-(5-trifluoromethyl-2-pyridylthio)methyl-, phenyl ester
CID 542900
5-[Fluoro(pyridin-2-ylsulfonyl)methyl]furan-2-carbaldehyde
CID 135061276
5-Pyridin-2-ylsulfanylfuran-2-carboxylic acid
CID 676679
1-(Furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2413702
Methyl 5-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate
CID 7779731

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate (CID 2775254) is methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1.
What is the InChIKey of methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is GPVOSRWCXYBDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-19-12(18)10-4-3-9(20-10)7-21-11-5-2-8(6-17-11)13(14,15)16/h2-6H,7H2,1H3.
What are the key properties of methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 317.29 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2775254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).