2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate

C30H21Br3ClNO2S3 — CID 161182276

IUPAC2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Br)ccc2s1.ClCc1cc2cc(Br)ccc2s1.N#CCc1cc2cc(Br)ccc2s1
InChIInChI=1S/C11H9BrO2S.C10H6BrNS.C9H6BrClS/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10;11-8-1-2-10-7(5-8)6-9(13-10)3-4-12;10-7-1-2-9-6(3-7)4-8(5-11)12-9/h3-6H,2H2,1H3;1-2,5-6H,3H2;1-4H,5H2
InChIKeyUSPVCSUJOIRQEZ-UHFFFAOYSA-N
MW798.87 g/mol
LogP11.97
Rot. Bonds4

About 2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate

2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate (PubChem CID 161182276) has the molecular formula C30H21Br3ClNO2S3 and a molecular weight of 798.87 g/mol. Its IUPAC name is 2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate
PubChem CID161182276
Molecular FormulaC30H21Br3ClNO2S3
Molecular Weight798.87 g/mol
Exact Mass794.80
IUPAC Name2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Br)ccc2s1.ClCc1cc2cc(Br)ccc2s1.N#CCc1cc2cc(Br)ccc2s1
InChIInChI=1S/C11H9BrO2S.C10H6BrNS.C9H6BrClS/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10;11-8-1-2-10-7(5-8)6-9(13-10)3-4-12;10-7-1-2-9-6(3-7)4-8(5-11)12-9/h3-6H,2H2,1H3;1-2,5-6H,3H2;1-4H,5H2
InChIKeyUSPVCSUJOIRQEZ-UHFFFAOYSA-N
XLogP11.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.87
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
5-bromo-1-benzothiophene-2-carboxamide
CID 119090366
1-(5-bromo-1-benzothiophen-2-yl)ethanone
CID 617837
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
CID 11522800
2-(1-benzothiophen-2-yl)acetic acid;2-(1-benzothiophen-2-yl)acetonitrile;1-benzothiophen-2-ylmethanol;2-(chloromethyl)-1-benzothiophene
CID 157471793
cyanomethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61322534
2-(5-chloro-1-benzothiophen-2-yl)acetonitrile
CID 15155567
ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 46404715
ethyl 7-bromo-1-benzothiophene-2-carboxylate
CID 71695295
ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072601
(3-bromophenyl)methyl 5-amino-1-benzothiophene-2-carboxylate
CID 63450666

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate (CID 161182276) is 2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(Br)ccc2s1.ClCc1cc2cc(Br)ccc2s1.N#CCc1cc2cc(Br)ccc2s1.
What is the InChIKey of 2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate?
The InChIKey is USPVCSUJOIRQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2S.C10H6BrNS.C9H6BrClS/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10;11-8-1-2-10-7(5-8)6-9(13-10)3-4-12;10-7-1-2-9-6(3-7)4-8(5-11)12-9/h3-6H,2H2,1H3;1-2,5-6H,3H2;1-4H,5H2.
What are the key properties of 2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate?
2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate has a molecular weight of 798.87 g/mol, XLogP of 11.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-benzothiophen-2-yl)acetonitrile;5-bromo-2-(chloromethyl)-1-benzothiophene;ethyl 5-bromo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 161182276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).