ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate

C20H22F3N3O4S — CID 2508442

IUPACethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)sc(C)c1C
InChIInChI=1S/C20H22F3N3O4S/c1-5-30-20(29)16-10(2)11(3)31-19(16)25-15(28)9-26(4)8-14(27)24-13-7-6-12(21)17(22)18(13)23/h6-7H,5,8-9H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyFSZXPKAYNANSDM-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.47
Rot. Bonds8

About ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2508442) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate
PubChem CID2508442
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)sc(C)c1C
InChIInChI=1S/C20H22F3N3O4S/c1-5-30-20(29)16-10(2)11(3)31-19(16)25-15(28)9-26(4)8-14(27)24-13-7-6-12(21)17(22)18(13)23/h6-7H,5,8-9H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyFSZXPKAYNANSDM-UHFFFAOYSA-N
XLogP3.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate (CID 2508442) is ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is FSZXPKAYNANSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-5-30-20(29)16-10(2)11(3)31-19(16)25-15(28)9-26(4)8-14(27)24-13-7-6-12(21)17(22)18(13)23/h6-7H,5,8-9H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 457.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2508442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).