[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C18H16N2O5S — CID 31730192

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C18H16N2O5S/c1-19(9-12-4-3-7-26-12)15(21)10-25-18(24)11-5-6-13-14(8-11)17(23)20(2)16(13)22/h3-8H,9-10H2,1-2H3
InChIKeyMQQBIYURPUXTOG-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.79
Rot. Bonds5

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 31730192) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID31730192
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C18H16N2O5S/c1-19(9-12-4-3-7-26-12)15(21)10-25-18(24)11-5-6-13-14(8-11)17(23)20(2)16(13)22/h3-8H,9-10H2,1-2H3
InChIKeyMQQBIYURPUXTOG-UHFFFAOYSA-N
XLogP1.79
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(4-fluorophenoxy)benzoate
CID 24524313
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18080870
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 30650726
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788851
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
CID 55424840
N-methyl-1,3-dioxo-2-(2-phenylethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
CID 26558416
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590297
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 55308044
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42003252
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate
CID 30656026
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404837
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18169936

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 31730192) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is CN(Cc1cccs1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MQQBIYURPUXTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-19(9-12-4-3-7-26-12)15(21)10-25-18(24)11-5-6-13-14(8-11)17(23)20(2)16(13)22/h3-8H,9-10H2,1-2H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 31730192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).