ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate

C20H17ClFNO3S — CID 68693806

IUPACethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(F)C(=O)NCc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C20H17ClFNO3S/c1-2-26-20(25)17-9-13-5-6-14(10-16(13)27-17)18(22)19(24)23-11-12-3-7-15(21)8-4-12/h3-10,18H,2,11H2,1H3,(H,23,24)
InChIKeyQSQMVQKLPAGUSA-UHFFFAOYSA-N
MW405.88 g/mol
LogP5.06
Rot. Bonds6

About ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate

ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate (PubChem CID 68693806) has the molecular formula C20H17ClFNO3S and a molecular weight of 405.88 g/mol. Its IUPAC name is ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate
PubChem CID68693806
Molecular FormulaC20H17ClFNO3S
Molecular Weight405.88 g/mol
Exact Mass405.06
IUPAC Nameethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(F)C(=O)NCc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C20H17ClFNO3S/c1-2-26-20(25)17-9-13-5-6-14(10-16(13)27-17)18(22)19(24)23-11-12-3-7-15(21)8-4-12/h3-10,18H,2,11H2,1H3,(H,23,24)
InChIKeyQSQMVQKLPAGUSA-UHFFFAOYSA-N
XLogP5.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate (CID 68693806) is ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2ccc(C(F)C(=O)NCc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is QSQMVQKLPAGUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3S/c1-2-26-20(25)17-9-13-5-6-14(10-16(13)27-17)18(22)19(24)23-11-12-3-7-15(21)8-4-12/h3-10,18H,2,11H2,1H3,(H,23,24).
What are the key properties of ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate?
ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 405.88 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 68693806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).