2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate

C21H20N2O5S — CID 7684307

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1cccc(NC(=O)CSCC(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H20N2O5S/c1-14-5-4-6-15(11-14)22-18(24)12-29-13-19(25)28-10-9-23-20(26)16-7-2-3-8-17(16)21(23)27/h2-8,11H,9-10,12-13H2,1H3,(H,22,24)
InChIKeyCEYPHJLZHONMSV-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.51
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7684307) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7684307
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1cccc(NC(=O)CSCC(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H20N2O5S/c1-14-5-4-6-15(11-14)22-18(24)12-29-13-19(25)28-10-9-23-20(26)16-7-2-3-8-17(16)21(23)27/h2-8,11H,9-10,12-13H2,1H3,(H,22,24)
InChIKeyCEYPHJLZHONMSV-UHFFFAOYSA-N
XLogP2.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate
CID 5278672
[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(3-methylphenyl)acetamide
CID 40545696
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-phenoxyethyl)acetamide
CID 26676729
ethyl 2-[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoethyl]sulfanylacetate
CID 8594868
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111074876
2-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51284419
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
[2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684327
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(3-methylphenyl)propanamide
CID 113202571
N-(3-methylphenyl)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanylacetamide
CID 7731424

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate (CID 7684307) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate is Cc1cccc(NC(=O)CSCC(=O)OCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is CEYPHJLZHONMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-14-5-4-6-15(11-14)22-18(24)12-29-13-19(25)28-10-9-23-20(26)16-7-2-3-8-17(16)21(23)27/h2-8,11H,9-10,12-13H2,1H3,(H,22,24).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 412.47 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7684307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).