[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

C16H14N2O5S2 — CID 8508206

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2s1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H14N2O5S2/c19-13(17-5-6-18-14(20)9-24-16(18)22)8-23-15(21)12-7-10-3-1-2-4-11(10)25-12/h1-4,7H,5-6,8-9H2,(H,17,19)
InChIKeyYCOBTTLDXLBOJX-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.87
Rot. Bonds6

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 8508206) has the molecular formula C16H14N2O5S2 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID8508206
Molecular FormulaC16H14N2O5S2
Molecular Weight378.43 g/mol
Exact Mass378.03
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2s1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H14N2O5S2/c19-13(17-5-6-18-14(20)9-24-16(18)22)8-23-15(21)12-7-10-3-1-2-4-11(10)25-12/h1-4,7H,5-6,8-9H2,(H,17,19)
InChIKeyYCOBTTLDXLBOJX-UHFFFAOYSA-N
XLogP1.87
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methoxybenzoate
CID 2091957
[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631992
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648236
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816562
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7775542
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620305
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309642
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536445
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820490
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 4832205
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631975

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 8508206) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2ccccc2s1)NCCN1C(=O)CSC1=O.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is YCOBTTLDXLBOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S2/c19-13(17-5-6-18-14(20)9-24-16(18)22)8-23-15(21)12-7-10-3-1-2-4-11(10)25-12/h1-4,7H,5-6,8-9H2,(H,17,19).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8508206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).