N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide

C16H20BNO3S — CID 23656442

IUPACN-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide
SMILESCC1(C)OB(c2cc3cc(CNC=O)ccc3s2)OC1(C)C
InChIInChI=1S/C16H20BNO3S/c1-15(2)16(3,4)21-17(20-15)14-8-12-7-11(9-18-10-19)5-6-13(12)22-14/h5-8,10H,9H2,1-4H3,(H,18,19)
InChIKeyLGDZDBOKYNCFFD-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.45
Rot. Bonds4

About N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide

N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide (PubChem CID 23656442) has the molecular formula C16H20BNO3S and a molecular weight of 317.22 g/mol. Its IUPAC name is N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide
PubChem CID23656442
Molecular FormulaC16H20BNO3S
Molecular Weight317.22 g/mol
Exact Mass317.13
IUPAC NameN-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide
SMILESCC1(C)OB(c2cc3cc(CNC=O)ccc3s2)OC1(C)C
InChIInChI=1S/C16H20BNO3S/c1-15(2)16(3,4)21-17(20-15)14-8-12-7-11(9-18-10-19)5-6-13(12)22-14/h5-8,10H,9H2,1-4H3,(H,18,19)
InChIKeyLGDZDBOKYNCFFD-UHFFFAOYSA-N
XLogP2.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide?
The IUPAC name of N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide (CID 23656442) is N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide.
What is the SMILES notation for N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide?
The canonical SMILES for N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide is CC1(C)OB(c2cc3cc(CNC=O)ccc3s2)OC1(C)C.
What is the InChIKey of N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide?
The InChIKey is LGDZDBOKYNCFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO3S/c1-15(2)16(3,4)21-17(20-15)14-8-12-7-11(9-18-10-19)5-6-13(12)22-14/h5-8,10H,9H2,1-4H3,(H,18,19).
What are the key properties of N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide?
N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide has a molecular weight of 317.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide is sourced from PubChem (CID 23656442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).