(E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile

C19H22BNO2S — CID 146168279

IUPAC(E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile
SMILESCC1(C)OB(C[C@H](C#N)/C=C/c2ccc3sccc3c2)OC1(C)C
InChIInChI=1S/C19H22BNO2S/c1-18(2)19(3,4)23-20(22-18)12-15(13-21)6-5-14-7-8-17-16(11-14)9-10-24-17/h5-11,15H,12H2,1-4H3/b6-5+/t15-/m1/s1
InChIKeyBVTNTARGWDAFOO-LLYBFZRZSA-N
MW339.27 g/mol
LogP5.15
Rot. Bonds4

About (E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile

(E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile (PubChem CID 146168279) has the molecular formula C19H22BNO2S and a molecular weight of 339.27 g/mol. Its IUPAC name is (E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile.

Molecular Properties

Compound Name(E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile
PubChem CID146168279
Molecular FormulaC19H22BNO2S
Molecular Weight339.27 g/mol
Exact Mass339.15
IUPAC Name(E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile
SMILESCC1(C)OB(C[C@H](C#N)/C=C/c2ccc3sccc3c2)OC1(C)C
InChIInChI=1S/C19H22BNO2S/c1-18(2)19(3,4)23-20(22-18)12-15(13-21)6-5-14-7-8-17-16(11-14)9-10-24-17/h5-11,15H,12H2,1-4H3/b6-5+/t15-/m1/s1
InChIKeyBVTNTARGWDAFOO-LLYBFZRZSA-N
XLogP5.15
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.27
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile 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

5-(3,3,3-trifluoroprop-1-enyl)-1-benzothiophene
CID 139578347
2-(1-benzothiophen-5-ylamino)butanenitrile
CID 65475855
2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177450927
1-benzothiophene-5,6-dicarbonitrile
CID 14716418
N-(1-benzothiophen-5-yl)-2-cyanobutanamide
CID 65473775
6-[(E)-2-ethoxyethenyl]-1-benzothiophene
CID 172847039
2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol
CID 174062528
1-benzothiophen-5-yl acetate
CID 15501124
2-[(E)-2-phenylethenyl]pentanenitrile
CID 102025901
(1R)-1-(1-benzothiophen-5-yl)propan-1-amine
CID 130635680
5-butoxy-1-benzothiophene
CID 23058090
(1R)-1-(1-benzothiophen-5-yl)ethanamine
CID 131094683

Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile?
The IUPAC name of (E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile (CID 146168279) is (E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile.
What is the SMILES notation for (E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile?
The canonical SMILES for (E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile is CC1(C)OB(C[C@H](C#N)/C=C/c2ccc3sccc3c2)OC1(C)C.
What is the InChIKey of (E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile?
The InChIKey is BVTNTARGWDAFOO-LLYBFZRZSA-N. The full InChI is InChI=1S/C19H22BNO2S/c1-18(2)19(3,4)23-20(22-18)12-15(13-21)6-5-14-7-8-17-16(11-14)9-10-24-17/h5-11,15H,12H2,1-4H3/b6-5+/t15-/m1/s1.
What are the key properties of (E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile?
(E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile has a molecular weight of 339.27 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-(1-benzothiophen-5-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-3-enenitrile is sourced from PubChem (CID 146168279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).