methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate

C19H17N3O7S — CID 55515276

IUPACmethyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1cccs1
InChIInChI=1S/C19H17N3O7S/c1-10(17(24)20-12(9-15(23)29-2)14-7-4-8-30-14)21-18(25)11-5-3-6-13(22(27)28)16(11)19(21)26/h3-8,10,12H,9H2,1-2H3,(H,20,24)
InChIKeyDAGRGMRNBJXFIK-UHFFFAOYSA-N
MW431.43 g/mol
LogP2.06
Rot. Bonds7

About methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate

methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate (PubChem CID 55515276) has the molecular formula C19H17N3O7S and a molecular weight of 431.43 g/mol. Its IUPAC name is methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
PubChem CID55515276
Molecular FormulaC19H17N3O7S
Molecular Weight431.43 g/mol
Exact Mass431.08
IUPAC Namemethyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1cccs1
InChIInChI=1S/C19H17N3O7S/c1-10(17(24)20-12(9-15(23)29-2)14-7-4-8-30-14)21-18(25)11-5-3-6-13(22(27)28)16(11)19(21)26/h3-8,10,12H,9H2,1-2H3,(H,20,24)
InChIKeyDAGRGMRNBJXFIK-UHFFFAOYSA-N
XLogP2.06
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate
CID 43041002
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 43050066
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124
ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336793

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate (CID 55515276) is methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1cccs1.
What is the InChIKey of methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is DAGRGMRNBJXFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7S/c1-10(17(24)20-12(9-15(23)29-2)14-7-4-8-30-14)21-18(25)11-5-3-6-13(22(27)28)16(11)19(21)26/h3-8,10,12H,9H2,1-2H3,(H,20,24).
What are the key properties of methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 431.43 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 55515276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).