1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol

C14H22BrNO2S — CID 106249730

IUPAC1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNC1CCCc2sc(Br)cc21
InChIInChI=1S/C14H22BrNO2S/c1-14(17,6-7-18-2)9-16-11-4-3-5-12-10(11)8-13(15)19-12/h8,11,16-17H,3-7,9H2,1-2H3
InChIKeyRUNSMYALAZZWCW-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.27
Rot. Bonds6

About 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol

1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol (PubChem CID 106249730) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
PubChem CID106249730
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Name1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNC1CCCc2sc(Br)cc21
InChIInChI=1S/C14H22BrNO2S/c1-14(17,6-7-18-2)9-16-11-4-3-5-12-10(11)8-13(15)19-12/h8,11,16-17H,3-7,9H2,1-2H3
InChIKeyRUNSMYALAZZWCW-UHFFFAOYSA-N
XLogP3.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol (CID 106249730) is 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNC1CCCc2sc(Br)cc21.
What is the InChIKey of 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol?
The InChIKey is RUNSMYALAZZWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-14(17,6-7-18-2)9-16-11-4-3-5-12-10(11)8-13(15)19-12/h8,11,16-17H,3-7,9H2,1-2H3.
What are the key properties of 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol?
1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol has a molecular weight of 348.31 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 106249730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).