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

C19H26BNO4S2 — CID 175706480

IUPAC4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1(C)OB(c2cc3cc(CN4CCS(=O)(=O)CC4)ccc3s2)OC1(C)C
InChIInChI=1S/C19H26BNO4S2/c1-18(2)19(3,4)25-20(24-18)17-12-15-11-14(5-6-16(15)26-17)13-21-7-9-27(22,23)10-8-21/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeyJPKAHUSMRCLPNH-UHFFFAOYSA-N
MW407.37 g/mol
LogP2.43
Rot. Bonds3

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

4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 175706480) has the molecular formula C19H26BNO4S2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID175706480
Molecular FormulaC19H26BNO4S2
Molecular Weight407.37 g/mol
Exact Mass407.14
IUPAC Name4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1(C)OB(c2cc3cc(CN4CCS(=O)(=O)CC4)ccc3s2)OC1(C)C
InChIInChI=1S/C19H26BNO4S2/c1-18(2)19(3,4)25-20(24-18)17-12-15-11-14(5-6-16(15)26-17)13-21-7-9-27(22,23)10-8-21/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeyJPKAHUSMRCLPNH-UHFFFAOYSA-N
XLogP2.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 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) is 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is CC1(C)OB(c2cc3cc(CN4CCS(=O)(=O)CC4)ccc3s2)OC1(C)C.
What is the InChIKey of 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is JPKAHUSMRCLPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BNO4S2/c1-18(2)19(3,4)25-20(24-18)17-12-15-11-14(5-6-16(15)26-17)13-21-7-9-27(22,23)10-8-21/h5-6,11-12H,7-10,13H2,1-4H3.
What are the key properties of 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 407.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 175706480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).