3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one

C24H31BO3S — CID 159196633

IUPAC3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C24H31BO3S/c1-16-14-19(25-27-23(2,3)24(4,5)28-25)12-10-17(16)11-13-20(26)22-15-18-8-6-7-9-21(18)29-22/h10,12,14-15H,6-9,11,13H2,1-5H3
InChIKeyCDSGZKLQNHTXIP-UHFFFAOYSA-N
MW410.39 g/mol
LogP5.05
Rot. Bonds5

About 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one

3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one (PubChem CID 159196633) has the molecular formula C24H31BO3S and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
PubChem CID159196633
Molecular FormulaC24H31BO3S
Molecular Weight410.39 g/mol
Exact Mass410.21
IUPAC Name3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C24H31BO3S/c1-16-14-19(25-27-23(2,3)24(4,5)28-25)12-10-17(16)11-13-20(26)22-15-18-8-6-7-9-21(18)29-22/h10,12,14-15H,6-9,11,13H2,1-5H3
InChIKeyCDSGZKLQNHTXIP-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 58540359
3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 70958583
2-(2,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 63527004
[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate
CID 174776083
2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 114963218
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 63528902
3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
CID 103023903
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pent-4-yn-1-one
CID 114972854
3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115795153
1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one
CID 114974953
5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115792119
2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 61079517

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
The IUPAC name of 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one (CID 159196633) is 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
The InChIKey is CDSGZKLQNHTXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BO3S/c1-16-14-19(25-27-23(2,3)24(4,5)28-25)12-10-17(16)11-13-20(26)22-15-18-8-6-7-9-21(18)29-22/h10,12,14-15H,6-9,11,13H2,1-5H3.
What are the key properties of 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one has a molecular weight of 410.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one is sourced from PubChem (CID 159196633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).