[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

C17H18FNO5S2 — CID 9309659

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18FNO5S2/c1-10(16(20)19(2)13-5-6-26(22,23)9-13)24-17(21)15-8-11-7-12(18)3-4-14(11)25-15/h3-4,7-8,10,13H,5-6,9H2,1-2H3/t10-,13+/m1/s1
InChIKeyMEKWXAFCHAVQPK-MFKMUULPSA-N
MW399.47 g/mol
LogP2.23
Rot. Bonds4

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 9309659) has the molecular formula C17H18FNO5S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID9309659
Molecular FormulaC17H18FNO5S2
Molecular Weight399.47 g/mol
Exact Mass399.06
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18FNO5S2/c1-10(16(20)19(2)13-5-6-26(22,23)9-13)24-17(21)15-8-11-7-12(18)3-4-14(11)25-15/h3-4,7-8,10,13H,5-6,9H2,1-2H3/t10-,13+/m1/s1
InChIKeyMEKWXAFCHAVQPK-MFKMUULPSA-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 [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 55421787
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309595
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625274
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46621423
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8574995
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995634
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 27386460
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41188037
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550211
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960023
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508302

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 9309659) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is C[C@@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is MEKWXAFCHAVQPK-MFKMUULPSA-N. The full InChI is InChI=1S/C17H18FNO5S2/c1-10(16(20)19(2)13-5-6-26(22,23)9-13)24-17(21)15-8-11-7-12(18)3-4-14(11)25-15/h3-4,7-8,10,13H,5-6,9H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-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 [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9309659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).