[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate

C21H21NO5S — CID 8014856

IUPAC[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21NO5S/c1-2-16-8-10-17(11-9-16)21(24)27-14-20(23)22(18-6-4-3-5-7-18)19-12-13-28(25,26)15-19/h3-13,19H,2,14-15H2,1H3/t19-/m0/s1
InChIKeyCQVFKZLEOVKRRP-IBGZPJMESA-N
MW399.47 g/mol
LogP2.75
Rot. Bonds6

About [2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate

[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate (PubChem CID 8014856) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is [2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate
PubChem CID8014856
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21NO5S/c1-2-16-8-10-17(11-9-16)21(24)27-14-20(23)22(18-6-4-3-5-7-18)19-12-13-28(25,26)15-19/h3-13,19H,2,14-15H2,1H3/t19-/m0/s1
InChIKeyCQVFKZLEOVKRRP-IBGZPJMESA-N
XLogP2.75
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate with MolForge

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Related Compounds

[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7783654
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535771
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 2-chlorobenzoate
CID 7775577
ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
CID 102566492
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554143
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylpropanamide
CID 6619989
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776111
[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 47008512
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethylphenyl)acetamide
CID 1243624
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylpentanamide
CID 40505612
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011170
[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 46793961

Frequently Asked Questions

What is the IUPAC name of [2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate?
The IUPAC name of [2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate (CID 8014856) is [2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate.
What is the SMILES notation for [2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate?
The canonical SMILES for [2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate is CCc1ccc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of [2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate?
The InChIKey is CQVFKZLEOVKRRP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21NO5S/c1-2-16-8-10-17(11-9-16)21(24)27-14-20(23)22(18-6-4-3-5-7-18)19-12-13-28(25,26)15-19/h3-13,19H,2,14-15H2,1H3/t19-/m0/s1.
What are the key properties of [2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate?
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate has a molecular weight of 399.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate is sourced from PubChem (CID 8014856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).