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

C15H16N2O4S — CID 78842406

IUPACmethyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate
SMILESCCN(Cc1cccs1)c1ccc([N+](=O)[O-])c(C(=O)OC)c1
InChIInChI=1S/C15H16N2O4S/c1-3-16(10-12-5-4-8-22-12)11-6-7-14(17(19)20)13(9-11)15(18)21-2/h4-9H,3,10H2,1-2H3
InChIKeyALEZZAXTSIUBPV-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.47
Rot. Bonds6

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

methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate (PubChem CID 78842406) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate
PubChem CID78842406
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namemethyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate
SMILESCCN(Cc1cccs1)c1ccc([N+](=O)[O-])c(C(=O)OC)c1
InChIInChI=1S/C15H16N2O4S/c1-3-16(10-12-5-4-8-22-12)11-6-7-14(17(19)20)13(9-11)15(18)21-2/h4-9H,3,10H2,1-2H3
InChIKeyALEZZAXTSIUBPV-UHFFFAOYSA-N
XLogP3.47
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid
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3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
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[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate
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methyl 5-hydroxy-2-nitrobenzoate
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N-ethyl-5-nitro-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
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CID 115368028
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CID 82781483

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate (CID 78842406) is methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate is CCN(Cc1cccs1)c1ccc([N+](=O)[O-])c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate?
The InChIKey is ALEZZAXTSIUBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-3-16(10-12-5-4-8-22-12)11-6-7-14(17(19)20)13(9-11)15(18)21-2/h4-9H,3,10H2,1-2H3.
What are the key properties of methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate?
methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate has a molecular weight of 320.37 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate is sourced from PubChem (CID 78842406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).