ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate

C21H20FNO4S — CID 22830203

IUPACethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CNc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C21H20FNO4S/c1-4-27-21(25)19-14(18-15(22)6-5-7-17(18)28-19)11-23-16-10-13(20(24)26-3)9-8-12(16)2/h5-10,23H,4,11H2,1-3H3
InChIKeyZYAHBBNXYGHXBZ-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.92
Rot. Bonds6

About ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate (PubChem CID 22830203) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate
PubChem CID22830203
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Nameethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CNc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C21H20FNO4S/c1-4-27-21(25)19-14(18-15(22)6-5-7-17(18)28-19)11-23-16-10-13(20(24)26-3)9-8-12(16)2/h5-10,23H,4,11H2,1-3H3
InChIKeyZYAHBBNXYGHXBZ-UHFFFAOYSA-N
XLogP4.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate (CID 22830203) is ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CNc1cc(C(=O)OC)ccc1C.
What is the InChIKey of ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is ZYAHBBNXYGHXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-4-27-21(25)19-14(18-15(22)6-5-7-17(18)28-19)11-23-16-10-13(20(24)26-3)9-8-12(16)2/h5-10,23H,4,11H2,1-3H3.
What are the key properties of ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[(5-methoxycarbonyl-2-methylanilino)methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 22830203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).