methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate

C18H16N2O5S — CID 46514863

IUPACmethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1cccs1
InChIInChI=1S/C18H16N2O5S/c1-20-17(23)11-6-5-10(8-12(11)18(20)24)16(22)19-13(9-15(21)25-2)14-4-3-7-26-14/h3-8,13H,9H2,1-2H3,(H,19,22)
InChIKeyLMWODSSWNBGLOJ-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.01
Rot. Bonds5

About methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate

methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate (PubChem CID 46514863) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate
PubChem CID46514863
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Namemethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1cccs1
InChIInChI=1S/C18H16N2O5S/c1-20-17(23)11-6-5-10(8-12(11)18(20)24)16(22)19-13(9-15(21)25-2)14-4-3-7-26-14/h3-8,13H,9H2,1-2H3,(H,19,22)
InChIKeyLMWODSSWNBGLOJ-UHFFFAOYSA-N
XLogP2.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.01
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

methyl 3-[(4-ethoxybenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 51112274
methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 51930757
methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 55514711
methyl 3-[[4-(ethylsulfamoyl)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 46534149
methyl 3-[[4-(ethoxycarbonylamino)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 46514765
methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 95297371
methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate
CID 46514728
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 81229017
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
3-[(2-oxo-1H-pyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 106703085
methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46515294

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate (CID 46514863) is methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1cccs1.
What is the InChIKey of methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The InChIKey is LMWODSSWNBGLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-20-17(23)11-6-5-10(8-12(11)18(20)24)16(22)19-13(9-15(21)25-2)14-4-3-7-26-14/h3-8,13H,9H2,1-2H3,(H,19,22).
What are the key properties of methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate?
methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate has a molecular weight of 372.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46514863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).