ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate

C19H22N2O6S — CID 84560980

IUPACethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccccc2[N+](=O)[O-])sc(C)c1C
InChIInChI=1S/C19H22N2O6S/c1-4-26-19(23)17-12(2)13(3)28-18(17)20-16(22)10-7-11-27-15-9-6-5-8-14(15)21(24)25/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,20,22)
InChIKeyRKTWOBHIQYZWSD-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.25
Rot. Bonds9

About ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate (PubChem CID 84560980) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate
PubChem CID84560980
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Nameethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccccc2[N+](=O)[O-])sc(C)c1C
InChIInChI=1S/C19H22N2O6S/c1-4-26-19(23)17-12(2)13(3)28-18(17)20-16(22)10-7-11-27-15-9-6-5-8-14(15)21(24)25/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,20,22)
InChIKeyRKTWOBHIQYZWSD-UHFFFAOYSA-N
XLogP4.25
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591
N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84550981
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2619442
ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19522163
ethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1256694
5-(2-nitrophenoxy)pentanehydrazide
CID 63576866
butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549806

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate (CID 84560980) is ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCOc2ccccc2[N+](=O)[O-])sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate?
The InChIKey is RKTWOBHIQYZWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-26-19(23)17-12(2)13(3)28-18(17)20-16(22)10-7-11-27-15-9-6-5-8-14(15)21(24)25/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,20,22).
What are the key properties of ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 84560980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).