[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

C17H15FN2O5S2 — CID 9309642

IUPAC[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C17H15FN2O5S2/c1-9(15(22)19-4-5-20-14(21)8-26-17(20)24)25-16(23)13-7-10-6-11(18)2-3-12(10)27-13/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,22)/t9-/m0/s1
InChIKeyGGIOXLWJWAQXDF-VIFPVBQESA-N
MW410.45 g/mol
LogP2.40
Rot. Bonds6

About [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 9309642) has the molecular formula C17H15FN2O5S2 and a molecular weight of 410.45 g/mol. Its IUPAC name is [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID9309642
Molecular FormulaC17H15FN2O5S2
Molecular Weight410.45 g/mol
Exact Mass410.04
IUPAC Name[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C17H15FN2O5S2/c1-9(15(22)19-4-5-20-14(21)8-26-17(20)24)25-16(23)13-7-10-6-11(18)2-3-12(10)27-13/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,22)/t9-/m0/s1
InChIKeyGGIOXLWJWAQXDF-VIFPVBQESA-N
XLogP2.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-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

[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387298
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 43029439
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310115
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732620
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309649
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508206
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309654
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309655
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309595
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8974036
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8731192
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9061153

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 9309642) is [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is GGIOXLWJWAQXDF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15FN2O5S2/c1-9(15(22)19-4-5-20-14(21)8-26-17(20)24)25-16(23)13-7-10-6-11(18)2-3-12(10)27-13/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,22)/t9-/m0/s1.
What are the key properties of [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9309642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).