ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate

C23H16BrNO5S — CID 67495694

IUPACethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C23H16BrNO5S/c1-2-30-21(26)14-18-13-20(31-23(18)24)22(27)17-11-10-16(19(12-17)25(28)29)9-8-15-6-4-3-5-7-15/h3-7,10-13H,2,14H2,1H3
InChIKeyUOYMXMYAQDREJM-UHFFFAOYSA-N
MW498.35 g/mol
LogP5.16
Rot. Bonds6

About ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate

ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate (PubChem CID 67495694) has the molecular formula C23H16BrNO5S and a molecular weight of 498.35 g/mol. Its IUPAC name is ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate
PubChem CID67495694
Molecular FormulaC23H16BrNO5S
Molecular Weight498.35 g/mol
Exact Mass496.99
IUPAC Nameethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C23H16BrNO5S/c1-2-30-21(26)14-18-13-20(31-23(18)24)22(27)17-11-10-16(19(12-17)25(28)29)9-8-15-6-4-3-5-7-15/h3-7,10-13H,2,14H2,1H3
InChIKeyUOYMXMYAQDREJM-UHFFFAOYSA-N
XLogP5.16
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 55.16
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate (CID 67495694) is ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate is CCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)sc1Br.
What is the InChIKey of ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate?
The InChIKey is UOYMXMYAQDREJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO5S/c1-2-30-21(26)14-18-13-20(31-23(18)24)22(27)17-11-10-16(19(12-17)25(28)29)9-8-15-6-4-3-5-7-15/h3-7,10-13H,2,14H2,1H3.
What are the key properties of ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate?
ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate has a molecular weight of 498.35 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate is sourced from PubChem (CID 67495694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).