ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate

C21H17ClN2O5S — CID 23931565

IUPACethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H17ClN2O5S/c1-2-29-21(26)20-17(12-18(30-20)13-6-4-3-5-7-13)23-19(25)11-14-10-15(24(27)28)8-9-16(14)22/h3-10,12H,2,11H2,1H3,(H,23,25)
InChIKeyIXPBIMKHTLIFDT-UHFFFAOYSA-N
MW444.90 g/mol
LogP5.33
Rot. Bonds7

About ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate

ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 23931565) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID23931565
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC Nameethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H17ClN2O5S/c1-2-29-21(26)20-17(12-18(30-20)13-6-4-3-5-7-13)23-19(25)11-14-10-15(24(27)28)8-9-16(14)22/h3-10,12H,2,11H2,1H3,(H,23,25)
InChIKeyIXPBIMKHTLIFDT-UHFFFAOYSA-N
XLogP5.33
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16797339
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 900070
ethyl 5-phenyl-3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate
CID 16837962
ethyl 3-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 41139431
2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 7698941
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732
ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2103912
ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 4857796
N-(2-chloro-5-nitrophenyl)-2-(4-phenylphenyl)acetamide
CID 92556751
ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 41154223

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate (CID 23931565) is ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is IXPBIMKHTLIFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-2-29-21(26)20-17(12-18(30-20)13-6-4-3-5-7-13)23-19(25)11-14-10-15(24(27)28)8-9-16(14)22/h3-10,12H,2,11H2,1H3,(H,23,25).
What are the key properties of ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 444.90 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 23931565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).