ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

C22H18N4O5S — CID 16961526

IUPACethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H18N4O5S/c1-2-31-22(28)20-17(14-6-4-3-5-7-14)13-32-21(20)24-19(27)12-25-18-10-16(26(29)30)9-8-15(18)11-23-25/h3-11,13H,2,12H2,1H3,(H,24,27)
InChIKeyYJOYBOQIRCDFFR-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.49
Rot. Bonds7

About ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 16961526) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID16961526
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Nameethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H18N4O5S/c1-2-31-22(28)20-17(14-6-4-3-5-7-14)13-32-21(20)24-19(27)12-25-18-10-16(26(29)30)9-8-15(18)11-23-25/h3-11,13H,2,12H2,1H3,(H,24,27)
InChIKeyYJOYBOQIRCDFFR-UHFFFAOYSA-N
XLogP4.49
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22693350
ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 18134594
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561
ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 84563543
ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 2982364
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 2237252
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 108807781
ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2954522
ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 1194512
ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733
ethyl 2-[[2-(ethylamino)acetyl]amino]-4-pyridin-4-ylthiophene-3-carboxylate
CID 142837418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 16961526) is ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is YJOYBOQIRCDFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-2-31-22(28)20-17(14-6-4-3-5-7-14)13-32-21(20)24-19(27)12-25-18-10-16(26(29)30)9-8-15(18)11-23-25/h3-11,13H,2,12H2,1H3,(H,24,27).
What are the key properties of ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 450.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 16961526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).