ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate

C22H20N2O7S — CID 16797339

IUPACethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C22H20N2O7S/c1-3-30-22(26)21-16(12-19(32-21)14-7-5-4-6-8-14)23-20(25)13-31-18-11-15(24(27)28)9-10-17(18)29-2/h4-12H,3,13H2,1-2H3,(H,23,25)
InChIKeyKBYMAHKHNZRUFG-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.53
Rot. Bonds9

About ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate

ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 16797339) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID16797339
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Nameethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C22H20N2O7S/c1-3-30-22(26)21-16(12-19(32-21)14-7-5-4-6-8-14)23-20(25)13-31-18-11-15(24(27)28)9-10-17(18)29-2/h4-12H,3,13H2,1-2H3,(H,23,25)
InChIKeyKBYMAHKHNZRUFG-UHFFFAOYSA-N
XLogP4.53
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.53
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 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 23931565
2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
ethyl N-[2-(2-methoxy-5-nitrophenoxy)acetyl]carbamate
CID 7931792
2-(2-chloro-4-phenylphenoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7653192
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509025
ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2103912
ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 16958673
ethyl 5-phenyl-3-[[2-[2-[(2-phenylacetyl)amino]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 30195276
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241
ethyl 5-phenyl-3-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]thiophene-2-carboxylate
CID 18267403

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate (CID 16797339) is ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is KBYMAHKHNZRUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-3-30-22(26)21-16(12-19(32-21)14-7-5-4-6-8-14)23-20(25)13-31-18-11-15(24(27)28)9-10-17(18)29-2/h4-12H,3,13H2,1-2H3,(H,23,25).
What are the key properties of ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 456.48 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 16797339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).