methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate

C22H16BrNO3S — CID 86664844

IUPACmethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate
SMILESCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c(N)c2)sc1Br
InChIInChI=1S/C22H16BrNO3S/c1-27-20(25)13-17-12-19(28-22(17)23)21(26)16-10-9-15(18(24)11-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,13,24H2,1H3
InChIKeyOPLWTIMQFYZIHM-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.44
Rot. Bonds4

About methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate

methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate (PubChem CID 86664844) has the molecular formula C22H16BrNO3S and a molecular weight of 454.35 g/mol. Its IUPAC name is methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate
PubChem CID86664844
Molecular FormulaC22H16BrNO3S
Molecular Weight454.35 g/mol
Exact Mass453.00
IUPAC Namemethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate
SMILESCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c(N)c2)sc1Br
InChIInChI=1S/C22H16BrNO3S/c1-27-20(25)13-17-12-19(28-22(17)23)21(26)16-10-9-15(18(24)11-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,13,24H2,1H3
InChIKeyOPLWTIMQFYZIHM-UHFFFAOYSA-N
XLogP4.44
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-Bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid
CID 91202630
Ethyl 4-[5-(3-aminobenzoyl)-3-phenylthiophen-2-yl]butanoate
CID 53979008
Ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate
CID 54433792
2-[5-[3-Amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid
CID 67495070
Ethyl 2-(2-bromo-5-(3-nitro-4-(phenylethynyl)benzoyl)thiophen-3-yl)acetate
CID 67495694
Methyl 2-(2-bromo-5-(3-nitro-4-(phenylethynyl)benzoyl)thiophen-3-yl)acetate
CID 67496466
Benzyl 4-((2-amino-4-(5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl)phenyl)ethynyl)benzoate
CID 67496516
Benzyl 4-((4-(5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl)-2-nitrophenyl)ethynyl)benzoate
CID 67496549
Methyl 2-[2-bromo-5-[3-nitro-4-(1-phenylethyl)benzoyl]thiophen-3-yl]acetate
CID 68493158
Methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethyl)benzoyl]thiophen-3-yl]acetate
CID 68493159
Methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-phenylthiophen-3-yl]acetate
CID 68496586
Ethyl (2-bromo-5-(3-amino-4-(phenylethynyl)benzoyl)thiophen-3-yl)acetate
CID 86664846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate (CID 86664844) is methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate is COC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c(N)c2)sc1Br.
What is the InChIKey of methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate?
The InChIKey is OPLWTIMQFYZIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO3S/c1-27-20(25)13-17-12-19(28-22(17)23)21(26)16-10-9-15(18(24)11-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,13,24H2,1H3.
What are the key properties of methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate?
methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate has a molecular weight of 454.35 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate is sourced from PubChem (CID 86664844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).