ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H24FN3O4S — CID 2658666

IUPACethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)sc(C)c1C
InChIInChI=1S/C20H24FN3O4S/c1-5-28-20(27)18-12(2)13(3)29-19(18)23-17(26)11-24(4)10-16(25)22-15-8-6-7-14(21)9-15/h6-9H,5,10-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyCGYLXRQSPUDQEE-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.19
Rot. Bonds8

About ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2658666) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2658666
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Nameethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)sc(C)c1C
InChIInChI=1S/C20H24FN3O4S/c1-5-28-20(27)18-12(2)13(3)29-19(18)23-17(26)11-24(4)10-16(25)22-15-8-6-7-14(21)9-15/h6-9H,5,10-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyCGYLXRQSPUDQEE-UHFFFAOYSA-N
XLogP3.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2658666) is ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is CGYLXRQSPUDQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-5-28-20(27)18-12(2)13(3)29-19(18)23-17(26)11-24(4)10-16(25)22-15-8-6-7-14(21)9-15/h6-9H,5,10-11H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2658666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).