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

C23H18BrNO3S — CID 86664846

IUPACethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c(N)c2)sc1Br
InChIInChI=1S/C23H18BrNO3S/c1-2-28-21(26)14-18-13-20(29-23(18)24)22(27)17-11-10-16(19(25)12-17)9-8-15-6-4-3-5-7-15/h3-7,10-13H,2,14,25H2,1H3
InChIKeyDNYKREYAPNPDEF-UHFFFAOYSA-N
MW468.37 g/mol
LogP4.83
Rot. Bonds5

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

ethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate (PubChem CID 86664846) has the molecular formula C23H18BrNO3S and a molecular weight of 468.37 g/mol. Its IUPAC name is ethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate
PubChem CID86664846
Molecular FormulaC23H18BrNO3S
Molecular Weight468.37 g/mol
Exact Mass467.02
IUPAC Nameethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c(N)c2)sc1Br
InChIInChI=1S/C23H18BrNO3S/c1-2-28-21(26)14-18-13-20(29-23(18)24)22(27)17-11-10-16(19(25)12-17)9-8-15-6-4-3-5-7-15/h3-7,10-13H,2,14,25H2,1H3
InChIKeyDNYKREYAPNPDEF-UHFFFAOYSA-N
XLogP4.83
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 54.83
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'}

Analyze ethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl (2-bromo-5-(3-amino-4-(phenylethynyl)benzoyl)thiophen-3-yl)acetate
CID 86664844
2-[2-Bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid
CID 91202630
(5-Bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315090
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate (CID 86664846) is ethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate is CCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c(N)c2)sc1Br.
What is the InChIKey of ethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate?
The InChIKey is DNYKREYAPNPDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO3S/c1-2-28-21(26)14-18-13-20(29-23(18)24)22(27)17-11-10-16(19(25)12-17)9-8-15-6-4-3-5-7-15/h3-7,10-13H,2,14,25H2,1H3.
What are the key properties of ethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate?
ethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate has a molecular weight of 468.37 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetate is sourced from PubChem (CID 86664846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).