[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate

C17H16Cl2N2O3S — CID 71888055

IUPAC[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate
SMILESNc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C17H16Cl2N2O3S/c18-11-6-12(16(20)13(19)7-11)17(23)24-8-15(22)21-4-1-2-14(21)10-3-5-25-9-10/h3,5-7,9,14H,1-2,4,8,20H2
InChIKeyTVCXLJONKPNTLC-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.16
Rot. Bonds4

About [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate

[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 71888055) has the molecular formula C17H16Cl2N2O3S and a molecular weight of 399.30 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID71888055
Molecular FormulaC17H16Cl2N2O3S
Molecular Weight399.30 g/mol
Exact Mass398.03
IUPAC Name[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate
SMILESNc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C17H16Cl2N2O3S/c18-11-6-12(16(20)13(19)7-11)17(23)24-8-15(22)21-4-1-2-14(21)10-3-5-25-9-10/h3,5-7,9,14H,1-2,4,8,20H2
InChIKeyTVCXLJONKPNTLC-UHFFFAOYSA-N
XLogP4.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate
CID 71938054
(4-amino-2-chlorophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 61109638
7-amino-1-(2-thiophen-3-ylpyrrolidin-1-yl)heptan-1-one
CID 54871536
4-methyl-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]pentan-1-one
CID 51948019
methyl 5-oxo-5-(2-thiophen-3-ylpyrrolidin-1-yl)pentanoate
CID 86792913
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)ethanone
CID 71939860
[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 94361984
2-[(3S)-pyrrolidin-3-yl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)ethanone
CID 154840235
1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione
CID 47036037
2-amino-2-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one
CID 54871574
(3-chlorophenyl)-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51728774
cyclopropyl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94117667

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate (CID 71888055) is [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate is Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCCC1c1ccsc1.
What is the InChIKey of [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is TVCXLJONKPNTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S/c18-11-6-12(16(20)13(19)7-11)17(23)24-8-15(22)21-4-1-2-14(21)10-3-5-25-9-10/h3,5-7,9,14H,1-2,4,8,20H2.
What are the key properties of [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate?
[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 399.30 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 71888055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).