[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate

C17H18FNO5S2 — CID 55421787

IUPAC[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(F)cccc2s1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18FNO5S2/c1-10(16(20)19(2)11-6-7-26(22,23)9-11)24-17(21)15-8-12-13(18)4-3-5-14(12)25-15/h3-5,8,10-11H,6-7,9H2,1-2H3
InChIKeyRWSGVJHFRLIPOE-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.23
Rot. Bonds4

About [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate

[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 55421787) has the molecular formula C17H18FNO5S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID55421787
Molecular FormulaC17H18FNO5S2
Molecular Weight399.47 g/mol
Exact Mass399.06
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(F)cccc2s1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18FNO5S2/c1-10(16(20)19(2)11-6-7-26(22,23)9-11)24-17(21)15-8-12-13(18)4-3-5-14(12)25-15/h3-5,8,10-11H,6-7,9H2,1-2H3
InChIKeyRWSGVJHFRLIPOE-UHFFFAOYSA-N
XLogP2.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309659
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 27386460
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625274
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(2-fluorophenyl)furan-2-carboxylate
CID 9385265
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550211
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003174
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8574995
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416793
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995634
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738786
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952656

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate (CID 55421787) is [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate is CC(OC(=O)c1cc2c(F)cccc2s1)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is RWSGVJHFRLIPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO5S2/c1-10(16(20)19(2)11-6-7-26(22,23)9-11)24-17(21)15-8-12-13(18)4-3-5-14(12)25-15/h3-5,8,10-11H,6-7,9H2,1-2H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate?
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55421787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).