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

C17H20BNO4S — CID 23655888

IUPACN-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide
SMILESCC1(C)OB(c2cc3cc(CN(C=O)C=O)ccc3s2)OC1(C)C
InChIInChI=1S/C17H20BNO4S/c1-16(2)17(3,4)23-18(22-16)15-8-13-7-12(5-6-14(13)24-15)9-19(10-20)11-21/h5-8,10-11H,9H2,1-4H3
InChIKeyGNLKYUNLAQZFOE-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.32
Rot. Bonds5

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

N-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide (PubChem CID 23655888) has the molecular formula C17H20BNO4S and a molecular weight of 345.23 g/mol. Its IUPAC name is N-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide.

Molecular Properties

Compound NameN-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide
PubChem CID23655888
Molecular FormulaC17H20BNO4S
Molecular Weight345.23 g/mol
Exact Mass345.12
IUPAC NameN-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide
SMILESCC1(C)OB(c2cc3cc(CN(C=O)C=O)ccc3s2)OC1(C)C
InChIInChI=1S/C17H20BNO4S/c1-16(2)17(3,4)23-18(22-16)15-8-13-7-12(5-6-14(13)24-15)9-19(10-20)11-21/h5-8,10-11H,9H2,1-4H3
InChIKeyGNLKYUNLAQZFOE-UHFFFAOYSA-N
XLogP2.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

B-[5-[(Diformylamino)methyl]benzo[b]thien-2-yl]boronic acid
CID 23655305
5-Formylaminomethylbenzo[b]thiophen-2-ylboronic acid
CID 23655307
tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate
CID 140827204
[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methylcarbamic acid
CID 173737460
4,4-Difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine
CID 175706482
[5-[(Diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide
CID 16750036
4-[[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 175706480
(1S,2R)-1-(1-benzothiophen-5-yl)-N,N-dibenzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 176266220
(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]thiophen-5-yl)methanamine
CID 23655889
2-[2-Hydroxyethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]amino]ethanol
CID 23656083
1-[[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine
CID 23656084
N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide
CID 23656442

Frequently Asked Questions

What is the IUPAC name of N-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide?
The IUPAC name of N-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide (CID 23655888) is N-formyl-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-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide?
The canonical SMILES for N-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide is CC1(C)OB(c2cc3cc(CN(C=O)C=O)ccc3s2)OC1(C)C.
What is the InChIKey of N-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide?
The InChIKey is GNLKYUNLAQZFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO4S/c1-16(2)17(3,4)23-18(22-16)15-8-13-7-12(5-6-14(13)24-15)9-19(10-20)11-21/h5-8,10-11H,9H2,1-4H3.
What are the key properties of N-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide?
N-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide has a molecular weight of 345.23 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide is sourced from PubChem (CID 23655888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).