ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate

C19H16F2N2O3S — CID 55897696

IUPACethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CNc1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C19H16F2N2O3S/c1-2-26-19(25)17-12(16-14(21)4-3-5-15(16)27-17)9-23-10-6-7-13(20)11(8-10)18(22)24/h3-8,23H,2,9H2,1H3,(H2,22,24)
InChIKeyYNSQEAOPZUDCDB-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.07
Rot. Bonds6

About ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 55897696) has the molecular formula C19H16F2N2O3S and a molecular weight of 390.41 g/mol. Its IUPAC name is ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID55897696
Molecular FormulaC19H16F2N2O3S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Nameethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CNc1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C19H16F2N2O3S/c1-2-26-19(25)17-12(16-14(21)4-3-5-15(16)27-17)9-23-10-6-7-13(20)11(8-10)18(22)24/h3-8,23H,2,9H2,1H3,(H2,22,24)
InChIKeyYNSQEAOPZUDCDB-UHFFFAOYSA-N
XLogP4.07
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 55897696) is ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CNc1ccc(F)c(C(N)=O)c1.
What is the InChIKey of ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is YNSQEAOPZUDCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3S/c1-2-26-19(25)17-12(16-14(21)4-3-5-15(16)27-17)9-23-10-6-7-13(20)11(8-10)18(22)24/h3-8,23H,2,9H2,1H3,(H2,22,24).
What are the key properties of ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 390.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-carbamoyl-4-fluoroanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55897696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).