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

C20H18FNO3S — CID 43021174

IUPACethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CNc1cccc(C(C)=O)c1
InChIInChI=1S/C20H18FNO3S/c1-3-25-20(24)19-15(18-16(21)8-5-9-17(18)26-19)11-22-14-7-4-6-13(10-14)12(2)23/h4-10,22H,3,11H2,1-2H3
InChIKeyBZJASEBICMMTNX-UHFFFAOYSA-N
MW371.43 g/mol
LogP5.03
Rot. Bonds6

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

ethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 43021174) has the molecular formula C20H18FNO3S and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID43021174
Molecular FormulaC20H18FNO3S
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Nameethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CNc1cccc(C(C)=O)c1
InChIInChI=1S/C20H18FNO3S/c1-3-25-20(24)19-15(18-16(21)8-5-9-17(18)26-19)11-22-14-7-4-6-13(10-14)12(2)23/h4-10,22H,3,11H2,1-2H3
InChIKeyBZJASEBICMMTNX-UHFFFAOYSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 43021174) is ethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CNc1cccc(C(C)=O)c1.
What is the InChIKey of ethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is BZJASEBICMMTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3S/c1-3-25-20(24)19-15(18-16(21)8-5-9-17(18)26-19)11-22-14-7-4-6-13(10-14)12(2)23/h4-10,22H,3,11H2,1-2H3.
What are the key properties of ethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-acetylanilino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43021174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).