[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate

C21H21NO5S — CID 8535771

IUPAC[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C21H21NO5S/c1-15-10-16(2)12-17(11-15)21(24)27-13-20(23)22(18-6-4-3-5-7-18)19-8-9-28(25,26)14-19/h3-12,19H,13-14H2,1-2H3/t19-/m1/s1
InChIKeyFQVMYAZTEXOMNJ-LJQANCHMSA-N
MW399.47 g/mol
LogP2.80
Rot. Bonds5

About [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate

[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 8535771) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID8535771
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C21H21NO5S/c1-15-10-16(2)12-17(11-15)21(24)27-13-20(23)22(18-6-4-3-5-7-18)19-8-9-28(25,26)14-19/h3-12,19H,13-14H2,1-2H3/t19-/m1/s1
InChIKeyFQVMYAZTEXOMNJ-LJQANCHMSA-N
XLogP2.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate with MolForge

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Related Compounds

[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate
CID 8014856
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7783654
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 2-chlorobenzoate
CID 7775577
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554143
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776111
ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
CID 102566492
[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 47008512
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylpropanamide
CID 6619989
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-phenoxyacetamide
CID 2910351
[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 46793961
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylpentanamide
CID 40505612

Frequently Asked Questions

What is the IUPAC name of [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate (CID 8535771) is [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c1.
What is the InChIKey of [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is FQVMYAZTEXOMNJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-15-10-16(2)12-17(11-15)21(24)27-13-20(23)22(18-6-4-3-5-7-18)19-8-9-28(25,26)14-19/h3-12,19H,13-14H2,1-2H3/t19-/m1/s1.
What are the key properties of [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate?
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 399.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 8535771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).