[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C17H18FNO4S — CID 17393282

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCC2CCCO2)sc2cccc(F)c12
InChIInChI=1S/C17H18FNO4S/c1-10-15-12(18)5-2-6-13(15)24-16(10)17(21)23-9-14(20)19-8-11-4-3-7-22-11/h2,5-6,11H,3-4,7-9H2,1H3,(H,19,20)
InChIKeyODZUMZTXDCNBSD-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.80
Rot. Bonds5

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 17393282) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID17393282
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCC2CCCO2)sc2cccc(F)c12
InChIInChI=1S/C17H18FNO4S/c1-10-15-12(18)5-2-6-13(15)24-16(10)17(21)23-9-14(20)19-8-11-4-3-7-22-11/h2,5-6,11H,3-4,7-9H2,1H3,(H,19,20)
InChIKeyODZUMZTXDCNBSD-UHFFFAOYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 17393282) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)NCC2CCCO2)sc2cccc(F)c12.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is ODZUMZTXDCNBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-10-15-12(18)5-2-6-13(15)24-16(10)17(21)23-9-14(20)19-8-11-4-3-7-22-11/h2,5-6,11H,3-4,7-9H2,1H3,(H,19,20).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 17393282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).