[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

C20H20F2N4O4S2 — CID 46623874

IUPAC[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C(=O)Nc2ccccc2OC(F)F)nnc1-c1cccs1
InChIInChI=1S/C20H20F2N4O4S2/c1-3-26-17(15-9-6-10-31-15)24-25-20(26)32-11-16(27)29-12(2)18(28)23-13-7-4-5-8-14(13)30-19(21)22/h4-10,12,19H,3,11H2,1-2H3,(H,23,28)
InChIKeyDQIZNXPZJXCKGC-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.29
Rot. Bonds10

About [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 46623874) has the molecular formula C20H20F2N4O4S2 and a molecular weight of 482.53 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID46623874
Molecular FormulaC20H20F2N4O4S2
Molecular Weight482.53 g/mol
Exact Mass482.09
IUPAC Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C(=O)Nc2ccccc2OC(F)F)nnc1-c1cccs1
InChIInChI=1S/C20H20F2N4O4S2/c1-3-26-17(15-9-6-10-31-15)24-25-20(26)32-11-16(27)29-12(2)18(28)23-13-7-4-5-8-14(13)30-19(21)22/h4-10,12,19H,3,11H2,1-2H3,(H,23,28)
InChIKeyDQIZNXPZJXCKGC-UHFFFAOYSA-N
XLogP4.29
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

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Related Compounds

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46618680
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CID 2633812
(2-methoxyphenyl) 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78777322
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 42977181
N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4271545
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
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[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate
CID 55463388
[2-(2-acetylanilino)-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146568
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 6915654
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of [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) is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(SCC(=O)OC(C)C(=O)Nc2ccccc2OC(F)F)nnc1-c1cccs1.
What is the InChIKey of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is DQIZNXPZJXCKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4S2/c1-3-26-17(15-9-6-10-31-15)24-25-20(26)32-11-16(27)29-12(2)18(28)23-13-7-4-5-8-14(13)30-19(21)22/h4-10,12,19H,3,11H2,1-2H3,(H,23,28).
What are the key properties of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 482.53 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 46623874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).