ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C20H21F2NO5S — CID 3265462

IUPACethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C20H21F2NO5S/c1-4-27-20(26)17-13(5-11(2)3)10-29-18(17)23-16(24)9-28-19(25)12-6-14(21)8-15(22)7-12/h6-8,10-11H,4-5,9H2,1-3H3,(H,23,24)
InChIKeyVKYJOOPOHKHIAS-UHFFFAOYSA-N
MW425.45 g/mol
LogP4.20
Rot. Bonds8

About ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 3265462) has the molecular formula C20H21F2NO5S and a molecular weight of 425.45 g/mol. Its IUPAC name is ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID3265462
Molecular FormulaC20H21F2NO5S
Molecular Weight425.45 g/mol
Exact Mass425.11
IUPAC Nameethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C20H21F2NO5S/c1-4-27-20(26)17-13(5-11(2)3)10-29-18(17)23-16(24)9-28-19(25)12-6-14(21)8-15(22)7-12/h6-8,10-11H,4-5,9H2,1-3H3,(H,23,24)
InChIKeyVKYJOOPOHKHIAS-UHFFFAOYSA-N
XLogP4.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 16520818
ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7890647
ethyl 4-(2-methylpropyl)-2-[[2-(4-oxopentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8613426
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776327
ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 4025513
ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7779066
ethyl 2-[[2-[2-(4-hydroxyphenyl)acetyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 8671953
ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 24590679
ethyl 2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 33376887
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644016
ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3976388
ethyl 2-[[2-(3-cyclopentylpropanoyloxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7751534

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 3265462) is ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is VKYJOOPOHKHIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO5S/c1-4-27-20(26)17-13(5-11(2)3)10-29-18(17)23-16(24)9-28-19(25)12-6-14(21)8-15(22)7-12/h6-8,10-11H,4-5,9H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 425.45 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 3265462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).