ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate

C16H14N4O5S — CID 55851736

IUPACethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)ccc2s1
InChIInChI=1S/C16H14N4O5S/c1-2-25-16(22)13-8-10-7-11(3-4-12(10)26-13)17-15(21)9-19-6-5-14(18-19)20(23)24/h3-8H,2,9H2,1H3,(H,17,21)
InChIKeyXAHYMXXBGKUDIW-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.82
Rot. Bonds6

About ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate

ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 55851736) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID55851736
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC Nameethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)ccc2s1
InChIInChI=1S/C16H14N4O5S/c1-2-25-16(22)13-8-10-7-11(3-4-12(10)26-13)17-15(21)9-19-6-5-14(18-19)20(23)24/h3-8H,2,9H2,1H3,(H,17,21)
InChIKeyXAHYMXXBGKUDIW-UHFFFAOYSA-N
XLogP2.82
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate (CID 55851736) is ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)Cn3ccc([N+](=O)[O-])n3)ccc2s1.
What is the InChIKey of ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is XAHYMXXBGKUDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S/c1-2-25-16(22)13-8-10-7-11(3-4-12(10)26-13)17-15(21)9-19-6-5-14(18-19)20(23)24/h3-8H,2,9H2,1H3,(H,17,21).
What are the key properties of ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 374.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55851736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).