1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone

C18H12Br2Cl2N2O2S2 — CID 160963481

IUPAC1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone
SMILESCC(=O)c1cc2cc(Br)sc2nc1Cl.CC(O)c1cc2cc(Br)sc2nc1Cl
InChIInChI=1S/C9H7BrClNOS.C9H5BrClNOS/c2*1-4(13)6-2-5-3-7(10)14-9(5)12-8(6)11/h2-4,13H,1H3;2-3H,1H3
InChIKeySXHQGEIBGAFBOI-UHFFFAOYSA-N
MW583.15 g/mol
LogP7.68
Rot. Bonds2

About 1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone

1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone (PubChem CID 160963481) has the molecular formula C18H12Br2Cl2N2O2S2 and a molecular weight of 583.15 g/mol. Its IUPAC name is 1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone
PubChem CID160963481
Molecular FormulaC18H12Br2Cl2N2O2S2
Molecular Weight583.15 g/mol
Exact Mass579.81
IUPAC Name1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone
SMILESCC(=O)c1cc2cc(Br)sc2nc1Cl.CC(O)c1cc2cc(Br)sc2nc1Cl
InChIInChI=1S/C9H7BrClNOS.C9H5BrClNOS/c2*1-4(13)6-2-5-3-7(10)14-9(5)12-8(6)11/h2-4,13H,1H3;2-3H,1H3
InChIKeySXHQGEIBGAFBOI-UHFFFAOYSA-N
XLogP7.68
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.15
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone?
The IUPAC name of 1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone (CID 160963481) is 1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone.
What is the SMILES notation for 1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone?
The canonical SMILES for 1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone is CC(=O)c1cc2cc(Br)sc2nc1Cl.CC(O)c1cc2cc(Br)sc2nc1Cl.
What is the InChIKey of 1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone?
The InChIKey is SXHQGEIBGAFBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNOS.C9H5BrClNOS/c2*1-4(13)6-2-5-3-7(10)14-9(5)12-8(6)11/h2-4,13H,1H3;2-3H,1H3.
What are the key properties of 1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone?
1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone has a molecular weight of 583.15 g/mol, XLogP of 7.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol;1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 160963481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).