ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride

C15H18Cl2N2O4S — CID 17385750

IUPACethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride
SMILESCCOC(=O)C(N)CSC1CC(=O)N(c2ccc(Cl)cc2)C1=O.Cl
InChIInChI=1S/C15H17ClN2O4S.ClH/c1-2-22-15(21)11(17)8-23-12-7-13(19)18(14(12)20)10-5-3-9(16)4-6-10;/h3-6,11-12H,2,7-8,17H2,1H3;1H
InChIKeyMRXGKFOPJYYQSI-UHFFFAOYSA-N
MW393.29 g/mol
LogP2.02
Rot. Bonds6

About ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride

ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride (PubChem CID 17385750) has the molecular formula C15H18Cl2N2O4S and a molecular weight of 393.29 g/mol. Its IUPAC name is ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride
PubChem CID17385750
Molecular FormulaC15H18Cl2N2O4S
Molecular Weight393.29 g/mol
Exact Mass392.04
IUPAC Nameethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride
SMILESCCOC(=O)C(N)CSC1CC(=O)N(c2ccc(Cl)cc2)C1=O.Cl
InChIInChI=1S/C15H17ClN2O4S.ClH/c1-2-22-15(21)11(17)8-23-12-7-13(19)18(14(12)20)10-5-3-9(16)4-6-10;/h3-6,11-12H,2,7-8,17H2,1H3;1H
InChIKeyMRXGKFOPJYYQSI-UHFFFAOYSA-N
XLogP2.02
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride?
The IUPAC name of ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride (CID 17385750) is ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride.
What is the SMILES notation for ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride?
The canonical SMILES for ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride is CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(Cl)cc2)C1=O.Cl.
What is the InChIKey of ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride?
The InChIKey is MRXGKFOPJYYQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4S.ClH/c1-2-22-15(21)11(17)8-23-12-7-13(19)18(14(12)20)10-5-3-9(16)4-6-10;/h3-6,11-12H,2,7-8,17H2,1H3;1H.
What are the key properties of ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride?
ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride has a molecular weight of 393.29 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride is sourced from PubChem (CID 17385750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).