[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C17H18FNO4S — CID 55372315

IUPAC[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2sccc2C)cc1F
InChIInChI=1S/C17H18FNO4S/c1-11-6-7-24-16(11)17(21)23-10-15(20)19(2)9-12-4-5-14(22-3)13(18)8-12/h4-8H,9-10H2,1-3H3
InChIKeyIJDNEPUJLVZXJO-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.02
Rot. Bonds6

About [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 55372315) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID55372315
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2sccc2C)cc1F
InChIInChI=1S/C17H18FNO4S/c1-11-6-7-24-16(11)17(21)23-10-15(20)19(2)9-12-4-5-14(22-3)13(18)8-12/h4-8H,9-10H2,1-3H3
InChIKeyIJDNEPUJLVZXJO-UHFFFAOYSA-N
XLogP3.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 55386263
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 55373466
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 55373143
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55373207
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 55372413
2-(2-aminoethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 79473063
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate
CID 38129364
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18193667
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 18193562
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 55374050
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 18193527

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 55372315) is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is COc1ccc(CN(C)C(=O)COC(=O)c2sccc2C)cc1F.
What is the InChIKey of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is IJDNEPUJLVZXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-11-6-7-24-16(11)17(21)23-10-15(20)19(2)9-12-4-5-14(22-3)13(18)8-12/h4-8H,9-10H2,1-3H3.
What are the key properties of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55372315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).