[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C15H20N2O5S — CID 3977768

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C
InChIInChI=1S/C15H20N2O5S/c1-9-4-3-5-11(10(9)2)16-13(18)8-22-15(19)12-6-7-14(23-12)17(20)21/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyWBFVHGCBIJYBMI-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.75
Rot. Bonds5

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 3977768) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID3977768
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C
InChIInChI=1S/C15H20N2O5S/c1-9-4-3-5-11(10(9)2)16-13(18)8-22-15(19)12-6-7-14(23-12)17(20)21/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyWBFVHGCBIJYBMI-UHFFFAOYSA-N
XLogP2.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 3977768) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is WBFVHGCBIJYBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-9-4-3-5-11(10(9)2)16-13(18)8-22-15(19)12-6-7-14(23-12)17(20)21/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,18).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 3977768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).