ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C20H24N2O7S — CID 16958673

IUPACethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)COc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C20H24N2O7S/c1-5-28-20(24)18-13(8-12(2)3)11-30-19(18)21-17(23)10-29-16-9-14(22(25)26)6-7-15(16)27-4/h6-7,9,11-12H,5,8,10H2,1-4H3,(H,21,23)
InChIKeyHSUWDZVTIVTWBX-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.06
Rot. Bonds10

About ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 16958673) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID16958673
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Nameethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)COc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C20H24N2O7S/c1-5-28-20(24)18-13(8-12(2)3)11-30-19(18)21-17(23)10-29-16-9-14(22(25)26)6-7-15(16)27-4/h6-7,9,11-12H,5,8,10H2,1-4H3,(H,21,23)
InChIKeyHSUWDZVTIVTWBX-UHFFFAOYSA-N
XLogP4.06
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl N-[2-(2-methoxy-5-nitrophenoxy)acetyl]carbamate
CID 7931792
N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 27271462
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776327
ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 3265462
ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7890647
ethyl 4-(2-methylpropyl)-2-[[2-(4-oxopentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8613426
ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16797339
ethyl 2-[[2-[2-(4-hydroxyphenyl)acetyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 8671953
ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7779066
ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 16520818
ethyl 4-(2-methylpropyl)-2-[[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 4007765
N-[4-[(2R)-butan-2-yl]phenyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 16958673) is ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(=O)COc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is HSUWDZVTIVTWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-5-28-20(24)18-13(8-12(2)3)11-30-19(18)21-17(23)10-29-16-9-14(22(25)26)6-7-15(16)27-4/h6-7,9,11-12H,5,8,10H2,1-4H3,(H,21,23).
What are the key properties of ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 16958673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).