5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate

C21H16BrNO2S2 — CID 158317393

IUPAC5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate
SMILESBrc1ccc2sccc2c1.CCOC(=O)C(C#N)c1ccc2sccc2c1
InChIInChI=1S/C13H11NO2S.C8H5BrS/c1-2-16-13(15)11(8-14)9-3-4-12-10(7-9)5-6-17-12;9-7-1-2-8-6(5-7)3-4-10-8/h3-7,11H,2H2,1H3;1-5H
InChIKeyGOKUHRCYFXHNMN-UHFFFAOYSA-N
MW458.40 g/mol
LogP6.74
Rot. Bonds3

About 5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate

5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate (PubChem CID 158317393) has the molecular formula C21H16BrNO2S2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate.

Molecular Properties

Compound Name5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate
PubChem CID158317393
Molecular FormulaC21H16BrNO2S2
Molecular Weight458.40 g/mol
Exact Mass456.98
IUPAC Name5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate
SMILESBrc1ccc2sccc2c1.CCOC(=O)C(C#N)c1ccc2sccc2c1
InChIInChI=1S/C13H11NO2S.C8H5BrS/c1-2-16-13(15)11(8-14)9-3-4-12-10(7-9)5-6-17-12;9-7-1-2-8-6(5-7)3-4-10-8/h3-7,11H,2H2,1H3;1-5H
InChIKeyGOKUHRCYFXHNMN-UHFFFAOYSA-N
XLogP6.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate 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

2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate
CID 162146838
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
dimethyl 2-(1-benzothiophen-5-yl)propanedioate
CID 166823903
5-bromo-1-benzothiophene
CID 2776578
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
(1R)-1-(1-benzothiophen-5-yl)propan-1-amine
CID 130635680
ethyl 2-(1-benzothiophen-5-ylamino)pentanoate
CID 79040634
2-[1-(1-benzothiophen-5-yl)ethoxy]-N,N-diethylacetamide
CID 142653428
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate?
The IUPAC name of 5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate (CID 158317393) is 5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate.
What is the SMILES notation for 5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate?
The canonical SMILES for 5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate is Brc1ccc2sccc2c1.CCOC(=O)C(C#N)c1ccc2sccc2c1.
What is the InChIKey of 5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate?
The InChIKey is GOKUHRCYFXHNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S.C8H5BrS/c1-2-16-13(15)11(8-14)9-3-4-12-10(7-9)5-6-17-12;9-7-1-2-8-6(5-7)3-4-10-8/h3-7,11H,2H2,1H3;1-5H.
What are the key properties of 5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate?
5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate has a molecular weight of 458.40 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate is sourced from PubChem (CID 158317393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).