[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C19H24N2O5S — CID 55442286

IUPAC[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCc1cc(N2CCCC2)ccc1NC(=O)COC(=O)CC1C=CS(=O)(=O)C1
InChIInChI=1S/C19H24N2O5S/c1-14-10-16(21-7-2-3-8-21)4-5-17(14)20-18(22)12-26-19(23)11-15-6-9-27(24,25)13-15/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3,(H,20,22)
InChIKeyMBXKCARJKHXFNX-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.03
Rot. Bonds6

About [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 55442286) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID55442286
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCc1cc(N2CCCC2)ccc1NC(=O)COC(=O)CC1C=CS(=O)(=O)C1
InChIInChI=1S/C19H24N2O5S/c1-14-10-16(21-7-2-3-8-21)4-5-17(14)20-18(22)12-26-19(23)11-15-6-9-27(24,25)13-15/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3,(H,20,22)
InChIKeyMBXKCARJKHXFNX-UHFFFAOYSA-N
XLogP2.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 17413225
2-(2-aminoethoxy)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 79473039
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27916891
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 34525950
[2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640502
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 46610638
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55503570
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 17393416
4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
CID 60662781
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(prop-2-enylamino)acetamide
CID 78912242
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 27891782
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 27928519

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 55442286) is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is Cc1cc(N2CCCC2)ccc1NC(=O)COC(=O)CC1C=CS(=O)(=O)C1.
What is the InChIKey of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is MBXKCARJKHXFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-14-10-16(21-7-2-3-8-21)4-5-17(14)20-18(22)12-26-19(23)11-15-6-9-27(24,25)13-15/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3,(H,20,22).
What are the key properties of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 392.48 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 55442286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).