[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H19FN4O4S — CID 7738022

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)O[C@@H](C)C(=O)Nc2ccccc2F)nnc1-c1ccco1
InChIInChI=1S/C19H19FN4O4S/c1-3-24-17(15-9-6-10-27-15)22-23-19(24)29-11-16(25)28-12(2)18(26)21-14-8-5-4-7-13(14)20/h4-10,12H,3,11H2,1-2H3,(H,21,26)/t12-/m0/s1
InChIKeyPHLYUQLQCDALQB-LBPRGKRZSA-N
MW418.45 g/mol
LogP3.36
Rot. Bonds8

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7738022) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7738022
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)O[C@@H](C)C(=O)Nc2ccccc2F)nnc1-c1ccco1
InChIInChI=1S/C19H19FN4O4S/c1-3-24-17(15-9-6-10-27-15)22-23-19(24)29-11-16(25)28-12(2)18(26)21-14-8-5-4-7-13(14)20/h4-10,12H,3,11H2,1-2H3,(H,21,26)/t12-/m0/s1
InChIKeyPHLYUQLQCDALQB-LBPRGKRZSA-N
XLogP3.36
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7738033
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42925546
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359450
[2-(carbamoylamino)-2-oxo-1-phenylethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 47093853
[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 92786820
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234496
2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17378069
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359504
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 46623874
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7738022) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)O[C@@H](C)C(=O)Nc2ccccc2F)nnc1-c1ccco1.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is PHLYUQLQCDALQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c1-3-24-17(15-9-6-10-27-15)22-23-19(24)29-11-16(25)28-12(2)18(26)21-14-8-5-4-7-13(14)20/h4-10,12H,3,11H2,1-2H3,(H,21,26)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 418.45 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7738022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).