2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate

C33H28BrNO4S3 — CID 162146838

IUPAC2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate
SMILESBrc1ccc2sccc2c1.CC(C)(C)OC(=O)C(C#N)c1ccc2sccc2c1.O=C(O)Cc1ccc2sccc2c1
InChIInChI=1S/C15H15NO2S.C10H8O2S.C8H5BrS/c1-15(2,3)18-14(17)12(9-16)10-4-5-13-11(8-10)6-7-19-13;11-10(12)6-7-1-2-9-8(5-7)3-4-13-9;9-7-1-2-8-6(5-7)3-4-10-8/h4-8,12H,1-3H3;1-5H,6H2,(H,11,12);1-5H
InChIKeyZKQXQGBKRBCUJN-UHFFFAOYSA-N
MW678.70 g/mol
LogP10.04
Rot. Bonds4

About 2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate

2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate (PubChem CID 162146838) has the molecular formula C33H28BrNO4S3 and a molecular weight of 678.70 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate.

Molecular Properties

Compound Name2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate
PubChem CID162146838
Molecular FormulaC33H28BrNO4S3
Molecular Weight678.70 g/mol
Exact Mass677.04
IUPAC Name2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate
SMILESBrc1ccc2sccc2c1.CC(C)(C)OC(=O)C(C#N)c1ccc2sccc2c1.O=C(O)Cc1ccc2sccc2c1
InChIInChI=1S/C15H15NO2S.C10H8O2S.C8H5BrS/c1-15(2,3)18-14(17)12(9-16)10-4-5-13-11(8-10)6-7-19-13;11-10(12)6-7-1-2-9-8(5-7)3-4-13-9;9-7-1-2-8-6(5-7)3-4-10-8/h4-8,12H,1-3H3;1-5H,6H2,(H,11,12);1-5H
InChIKeyZKQXQGBKRBCUJN-UHFFFAOYSA-N
XLogP10.04
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.70
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate?
The IUPAC name of 2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate (CID 162146838) is 2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate.
What is the SMILES notation for 2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate?
The canonical SMILES for 2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate is Brc1ccc2sccc2c1.CC(C)(C)OC(=O)C(C#N)c1ccc2sccc2c1.O=C(O)Cc1ccc2sccc2c1.
What is the InChIKey of 2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate?
The InChIKey is ZKQXQGBKRBCUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S.C10H8O2S.C8H5BrS/c1-15(2,3)18-14(17)12(9-16)10-4-5-13-11(8-10)6-7-19-13;11-10(12)6-7-1-2-9-8(5-7)3-4-13-9;9-7-1-2-8-6(5-7)3-4-10-8/h4-8,12H,1-3H3;1-5H,6H2,(H,11,12);1-5H.
What are the key properties of 2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate?
2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate has a molecular weight of 678.70 g/mol, XLogP of 10.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-yl)acetic acid;5-bromo-1-benzothiophene;tert-butyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate is sourced from PubChem (CID 162146838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).