ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate

C18H18N2O6S — CID 7819088

IUPACethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6S/c1-2-25-18(22)16-12(11-7-8-11)10-27-17(16)19-15(21)9-26-14-6-4-3-5-13(14)20(23)24/h3-6,10-11H,2,7-9H2,1H3,(H,19,21)
InChIKeyYZSRCASWTNDSSO-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.73
Rot. Bonds8

About ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate (PubChem CID 7819088) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
PubChem CID7819088
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Nameethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6S/c1-2-25-18(22)16-12(11-7-8-11)10-27-17(16)19-15(21)9-26-14-6-4-3-5-13(14)20(23)24/h3-6,10-11H,2,7-9H2,1H3,(H,19,21)
InChIKeyYZSRCASWTNDSSO-UHFFFAOYSA-N
XLogP3.73
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.73
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

ethyl 4-cyclopropyl-2-[(2-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 52897079
ethyl 4-cyclopropyl-2-[[2-(4-fluorobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2627168
ethyl 4-cyclopropyl-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8019991
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
ethyl 4-cyclopropyl-2-[[2-(N-methylanilino)acetyl]amino]thiophene-3-carboxylate
CID 8689038
ethyl 4-cyclopropyl-2-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 2394792
ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 55425930
[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554193
methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 24569407
ethyl 4-cyclopropyl-2-[[2-[2-(4-fluorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 55476907
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8900758

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate (CID 7819088) is ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is YZSRCASWTNDSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-2-25-18(22)16-12(11-7-8-11)10-27-17(16)19-15(21)9-26-14-6-4-3-5-13(14)20(23)24/h3-6,10-11H,2,7-9H2,1H3,(H,19,21).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 7819088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).