[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

C18H22N2O6S — CID 8736621

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(COC(=O)C[C@H]1CCS(=O)(=O)C1)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C18H22N2O6S/c21-16(10-26-17(22)9-12-7-8-27(24,25)11-12)20-15-4-2-1-3-14(15)18(23)19-13-5-6-13/h1-4,12-13H,5-11H2,(H,19,23)(H,20,21)/t12-/m1/s1
InChIKeyZWWXEKIAJBNJCI-GFCCVEGCSA-N
MW394.45 g/mol
LogP0.89
Rot. Bonds7

About [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8736621) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8736621
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(COC(=O)C[C@H]1CCS(=O)(=O)C1)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C18H22N2O6S/c21-16(10-26-17(22)9-12-7-8-27(24,25)11-12)20-15-4-2-1-3-14(15)18(23)19-13-5-6-13/h1-4,12-13H,5-11H2,(H,19,23)(H,20,21)/t12-/m1/s1
InChIKeyZWWXEKIAJBNJCI-GFCCVEGCSA-N
XLogP0.89
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate with MolForge

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735495
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066149
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-phenoxyacetate
CID 40616539
[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735965
[2-oxo-2-(4-phenylanilino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405543
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 8736115
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9364162
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 27926933
trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020791
2-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethoxy]acetic acid
CID 60662463

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 8736621) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is O=C(COC(=O)C[C@H]1CCS(=O)(=O)C1)Nc1ccccc1C(=O)NC1CC1.
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is ZWWXEKIAJBNJCI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N2O6S/c21-16(10-26-17(22)9-12-7-8-27(24,25)11-12)20-15-4-2-1-3-14(15)18(23)19-13-5-6-13/h1-4,12-13H,5-11H2,(H,19,23)(H,20,21)/t12-/m1/s1.
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 394.45 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8736621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).