methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate

C17H18N2O6S — CID 2970651

IUPACmethyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)C(C)Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H18N2O6S/c1-9-7-12(5-6-14(9)19(22)23)25-11(3)15(20)18-16-13(17(21)24-4)8-10(2)26-16/h5-8,11H,1-4H3,(H,18,20)
InChIKeyOXECEIMEUGJXHB-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.47
Rot. Bonds6

About methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate

methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate (PubChem CID 2970651) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate
PubChem CID2970651
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Namemethyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)C(C)Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H18N2O6S/c1-9-7-12(5-6-14(9)19(22)23)25-11(3)15(20)18-16-13(17(21)24-4)8-10(2)26-16/h5-8,11H,1-4H3,(H,18,20)
InChIKeyOXECEIMEUGJXHB-UHFFFAOYSA-N
XLogP3.47
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.47
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-(3-methyl-4-nitrophenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 24500733
(2R)-N-(2-chlorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384201
(2S)-N-(3-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384222
5-methyl-2-(2-phenoxypropanoylamino)thiophene-3-carboxylic acid
CID 63616153
(2S)-N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384236
(2S)-N-[2-(difluoromethoxy)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384278
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384202
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384234
3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide
CID 63574587
tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate
CID 66339011
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
2-(3,5-dimethylphenoxy)-N-(4-methyl-3-nitrophenyl)propanamide
CID 53266244

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate (CID 2970651) is methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)C(C)Oc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate?
The InChIKey is OXECEIMEUGJXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-9-7-12(5-6-14(9)19(22)23)25-11(3)15(20)18-16-13(17(21)24-4)8-10(2)26-16/h5-8,11H,1-4H3,(H,18,20).
What are the key properties of methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate?
methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[2-(3-methyl-4-nitrophenoxy)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2970651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).