[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C19H20FNO3S — CID 4005411

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCC(=O)NCc3ccc(F)cc3)cc2C1
InChIInChI=1S/C19H20FNO3S/c1-12-2-7-16-14(8-12)9-17(25-16)19(23)24-11-18(22)21-10-13-3-5-15(20)6-4-13/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,21,22)
InChIKeyJLYGZKWTGDVQIC-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.49
Rot. Bonds5

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 4005411) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID4005411
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCC(=O)NCc3ccc(F)cc3)cc2C1
InChIInChI=1S/C19H20FNO3S/c1-12-2-7-16-14(8-12)9-17(25-16)19(23)24-11-18(22)21-10-13-3-5-15(20)6-4-13/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,21,22)
InChIKeyJLYGZKWTGDVQIC-UHFFFAOYSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 4005411) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC1CCc2sc(C(=O)OCC(=O)NCc3ccc(F)cc3)cc2C1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is JLYGZKWTGDVQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-12-2-7-16-14(8-12)9-17(25-16)19(23)24-11-18(22)21-10-13-3-5-15(20)6-4-13/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,21,22).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4005411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).