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

C22H14BrNO5S — CID 67496466

IUPACmethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate
SMILESCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C22H14BrNO5S/c1-29-20(25)13-17-12-19(30-22(17)23)21(26)16-10-9-15(18(11-16)24(27)28)8-7-14-5-3-2-4-6-14/h2-6,9-12H,13H2,1H3
InChIKeyLNRAVAVFTPIGIX-UHFFFAOYSA-N
MW484.33 g/mol
LogP4.77
Rot. Bonds5

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

methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate (PubChem CID 67496466) has the molecular formula C22H14BrNO5S and a molecular weight of 484.33 g/mol. Its IUPAC name is methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate
PubChem CID67496466
Molecular FormulaC22H14BrNO5S
Molecular Weight484.33 g/mol
Exact Mass482.98
IUPAC Namemethyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate
SMILESCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C22H14BrNO5S/c1-29-20(25)13-17-12-19(30-22(17)23)21(26)16-10-9-15(18(11-16)24(27)28)8-7-14-5-3-2-4-6-14/h2-6,9-12H,13H2,1H3
InChIKeyLNRAVAVFTPIGIX-UHFFFAOYSA-N
XLogP4.77
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.77
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 methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate?
The IUPAC name of methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate (CID 67496466) is methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate is COC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)sc1Br.
What is the InChIKey of methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate?
The InChIKey is LNRAVAVFTPIGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO5S/c1-29-20(25)13-17-12-19(30-22(17)23)21(26)16-10-9-15(18(11-16)24(27)28)8-7-14-5-3-2-4-6-14/h2-6,9-12H,13H2,1H3.
What are the key properties of methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate?
methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate has a molecular weight of 484.33 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetate is sourced from PubChem (CID 67496466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).