methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C19H14F3N3O4S — CID 648793

IUPACmethyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H14F3N3O4S/c1-28-17(27)11-5-2-3-6-12(11)23-16(26)10-30-18-24-13(14-7-4-8-29-14)9-15(25-18)19(20,21)22/h2-9H,10H2,1H3,(H,23,26)
InChIKeyZICLXDJSKYCLOL-UHFFFAOYSA-N
MW437.40 g/mol
LogP4.27
Rot. Bonds6

About methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 648793) has the molecular formula C19H14F3N3O4S and a molecular weight of 437.40 g/mol. Its IUPAC name is methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID648793
Molecular FormulaC19H14F3N3O4S
Molecular Weight437.40 g/mol
Exact Mass437.07
IUPAC Namemethyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H14F3N3O4S/c1-28-17(27)11-5-2-3-6-12(11)23-16(26)10-30-18-24-13(14-7-4-8-29-14)9-15(25-18)19(20,21)22/h2-9H,10H2,1H3,(H,23,26)
InChIKeyZICLXDJSKYCLOL-UHFFFAOYSA-N
XLogP4.27
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}propanoyl)-1,2,3,4-tetrahydroquinoline
CID 1164778
3-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-(3-hydroxyphenyl)propa namide
CID 1164836
N-(2-furylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]propanamide
CID 653926
2-[[4-(2-furanyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 993259
4-Cyano-5-[2-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetylamino]-3-methyl-thiophene-2-carboxylic acid ethyl ester
CID 644955
N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
CID 647220
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 648741
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-phenethyl-propionamide
CID 649170
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 651239
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(4-methoxy-phenyl)-ethyl]-propionamide
CID 653761
N-Benzo[1,3]dioxol-5-yl-2-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 655173
N-(2,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 993254

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 648793) is methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is ZICLXDJSKYCLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O4S/c1-28-17(27)11-5-2-3-6-12(11)23-16(26)10-30-18-24-13(14-7-4-8-29-14)9-15(25-18)19(20,21)22/h2-9H,10H2,1H3,(H,23,26).
What are the key properties of methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 437.40 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 648793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).