[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate

C20H23NO5S2 — CID 7972737

IUPAC[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C20H23NO5S2/c1-3-17-14(2)11-18(27-17)20(23)26-12-19(22)21(15-7-5-4-6-8-15)16-9-10-28(24,25)13-16/h4-8,11,16H,3,9-10,12-13H2,1-2H3/t16-/m1/s1
InChIKeyFFXSQULNGBUQNT-MRXNPFEDSA-N
MW421.54 g/mol
LogP3.00
Rot. Bonds6

About [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate

[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 7972737) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID7972737
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C20H23NO5S2/c1-3-17-14(2)11-18(27-17)20(23)26-12-19(22)21(15-7-5-4-6-8-15)16-9-10-28(24,25)13-16/h4-8,11,16H,3,9-10,12-13H2,1-2H3/t16-/m1/s1
InChIKeyFFXSQULNGBUQNT-MRXNPFEDSA-N
XLogP3.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate with MolForge

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Related Compounds

[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549841
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849511
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284486
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673470
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 42985689
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867468
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42903931
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8009492
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798844
[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 [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate (CID 7972737) is [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is FFXSQULNGBUQNT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-3-17-14(2)11-18(27-17)20(23)26-12-19(22)21(15-7-5-4-6-8-15)16-9-10-28(24,25)13-16/h4-8,11,16H,3,9-10,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 7972737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).