2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol

C22H21BO3S2 — CID 174062528

IUPAC2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol
SMILESCC1(C)OB(c2ccc3sccc3c2)OC1(C)Cc1cc2cc(O)ccc2s1
InChIInChI=1S/C22H21BO3S2/c1-21(2)22(3,13-18-12-15-11-17(24)5-7-20(15)28-18)26-23(25-21)16-4-6-19-14(10-16)8-9-27-19/h4-12,24H,13H2,1-3H3
InChIKeyBJIINVARFBOETC-UHFFFAOYSA-N
MW408.35 g/mol
LogP5.34
Rot. Bonds3

About 2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol

2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol (PubChem CID 174062528) has the molecular formula C22H21BO3S2 and a molecular weight of 408.35 g/mol. Its IUPAC name is 2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol.

Molecular Properties

Compound Name2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol
PubChem CID174062528
Molecular FormulaC22H21BO3S2
Molecular Weight408.35 g/mol
Exact Mass408.10
IUPAC Name2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol
SMILESCC1(C)OB(c2ccc3sccc3c2)OC1(C)Cc1cc2cc(O)ccc2s1
InChIInChI=1S/C22H21BO3S2/c1-21(2)22(3,13-18-12-15-11-17(24)5-7-20(15)28-18)26-23(25-21)16-4-6-19-14(10-16)8-9-27-19/h4-12,24H,13H2,1-3H3
InChIKeyBJIINVARFBOETC-UHFFFAOYSA-N
XLogP5.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 178035683
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
4,4,5,5-tetramethyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1,3,2-dioxaborolane
CID 140867095
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ol
CID 157328248
2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
CID 150289104
4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine
CID 164752163
CID 88941720
CID 88941720
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-ol
CID 155672392
2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 169112782
5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole
CID 174003114
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867450
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867452

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol?
The IUPAC name of 2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol (CID 174062528) is 2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol.
What is the SMILES notation for 2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol?
The canonical SMILES for 2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol is CC1(C)OB(c2ccc3sccc3c2)OC1(C)Cc1cc2cc(O)ccc2s1.
What is the InChIKey of 2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol?
The InChIKey is BJIINVARFBOETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3S2/c1-21(2)22(3,13-18-12-15-11-17(24)5-7-20(15)28-18)26-23(25-21)16-4-6-19-14(10-16)8-9-27-19/h4-12,24H,13H2,1-3H3.
What are the key properties of 2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol?
2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol has a molecular weight of 408.35 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol is sourced from PubChem (CID 174062528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).