1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol

C15H24BrNOS — CID 106284632

IUPAC1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNC1CCCc2sc(Br)cc21
InChIInChI=1S/C15H24BrNOS/c1-3-10(4-2)13(18)9-17-12-6-5-7-14-11(12)8-15(16)19-14/h8,10,12-13,17-18H,3-7,9H2,1-2H3
InChIKeyQMSGFZMNIYLDJM-UHFFFAOYSA-N
MW346.33 g/mol
LogP4.27
Rot. Bonds6

About 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol

1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol (PubChem CID 106284632) has the molecular formula C15H24BrNOS and a molecular weight of 346.33 g/mol. Its IUPAC name is 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol.

Molecular Properties

Compound Name1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol
PubChem CID106284632
Molecular FormulaC15H24BrNOS
Molecular Weight346.33 g/mol
Exact Mass345.08
IUPAC Name1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNC1CCCc2sc(Br)cc21
InChIInChI=1S/C15H24BrNOS/c1-3-10(4-2)13(18)9-17-12-6-5-7-14-11(12)8-15(16)19-14/h8,10,12-13,17-18H,3-7,9H2,1-2H3
InChIKeyQMSGFZMNIYLDJM-UHFFFAOYSA-N
XLogP4.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]-3-ethylpentan-2-ol?
The IUPAC name of 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol (CID 106284632) is 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol.
What is the SMILES notation for 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol?
The canonical SMILES for 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol is CCC(CC)C(O)CNC1CCCc2sc(Br)cc21.
What is the InChIKey of 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol?
The InChIKey is QMSGFZMNIYLDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNOS/c1-3-10(4-2)13(18)9-17-12-6-5-7-14-11(12)8-15(16)19-14/h8,10,12-13,17-18H,3-7,9H2,1-2H3.
What are the key properties of 1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol?
1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol has a molecular weight of 346.33 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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]-3-ethylpentan-2-ol is sourced from PubChem (CID 106284632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).