[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

C16H17N3O5S — CID 18082243

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)Cc1cccs1
InChIInChI=1S/C16H17N3O5S/c1-17-14-6-5-11(19(22)23)8-13(14)16(21)24-10-15(20)18(2)9-12-4-3-7-25-12/h3-8,17H,9-10H2,1-2H3
InChIKeyKCWVZGFPTXRNQM-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.51
Rot. Bonds7

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 18082243) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID18082243
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)Cc1cccs1
InChIInChI=1S/C16H17N3O5S/c1-17-14-6-5-11(19(22)23)8-13(14)16(21)24-10-15(20)18(2)9-12-4-3-7-25-12/h3-8,17H,9-10H2,1-2H3
InChIKeyKCWVZGFPTXRNQM-UHFFFAOYSA-N
XLogP2.51
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752273
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 27867956
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55444769
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 31729782
(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
CID 7761533
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404837
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752230
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18080870
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 55308044
[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752239
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-nitrobenzoate
CID 7148954
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2476891

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (CID 18082243) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)Cc1cccs1.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is KCWVZGFPTXRNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-17-14-6-5-11(19(22)23)8-13(14)16(21)24-10-15(20)18(2)9-12-4-3-7-25-12/h3-8,17H,9-10H2,1-2H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 363.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 18082243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).