(1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione

C26H17Cl4N3O3S2 — CID 161019336

IUPAC(1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione
SMILESC[C@@H](O)c1cc2cc(Cl)sc2nc1Cl.C[C@@H](c1cc2cc(Cl)sc2nc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H10Cl2N2O2S.C9H7Cl2NOS/c1-8(12-6-9-7-13(18)24-15(9)20-14(12)19)21-16(22)10-4-2-3-5-11(10)17(21)23;1-4(13)6-2-5-3-7(10)14-9(5)12-8(6)11/h2-8H,1H3;2-4,13H,1H3/t8-;4-/m01/s1
InChIKeyTYDRCJJUWUEITB-ISITULPFSA-N
MW625.39 g/mol
LogP8.62
Rot. Bonds3

About (1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione

(1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione (PubChem CID 161019336) has the molecular formula C26H17Cl4N3O3S2 and a molecular weight of 625.39 g/mol. Its IUPAC name is (1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name(1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione
PubChem CID161019336
Molecular FormulaC26H17Cl4N3O3S2
Molecular Weight625.39 g/mol
Exact Mass622.95
IUPAC Name(1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione
SMILESC[C@@H](O)c1cc2cc(Cl)sc2nc1Cl.C[C@@H](c1cc2cc(Cl)sc2nc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H10Cl2N2O2S.C9H7Cl2NOS/c1-8(12-6-9-7-13(18)24-15(9)20-14(12)19)21-16(22)10-4-2-3-5-11(10)17(21)23;1-4(13)6-2-5-3-7(10)14-9(5)12-8(6)11/h2-8H,1H3;2-4,13H,1H3/t8-;4-/m01/s1
InChIKeyTYDRCJJUWUEITB-ISITULPFSA-N
XLogP8.62
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.39
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

1-(2-bromo-6-chlorothieno[2,3-b]pyridin-5-yl)ethanol
CID 77230811
2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 76599348
(1S)-1-(2-methyl-6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethanamine;2-[(1S)-1-(2-methyl-6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione
CID 158634979
2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione
CID 159326068
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
2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione
CID 121309257
2-[(1R)-1-(3-chlorophenyl)ethyl]isoindole-1,3-dione
CID 101386514
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione
CID 91078118
2-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]isoindole-1,3-dione
CID 18477617
2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione
CID 85342407
2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione
CID 118168964

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of (1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione (CID 161019336) is (1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for (1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for (1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione is C[C@@H](O)c1cc2cc(Cl)sc2nc1Cl.C[C@@H](c1cc2cc(Cl)sc2nc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione?
The InChIKey is TYDRCJJUWUEITB-ISITULPFSA-N. The full InChI is InChI=1S/C17H10Cl2N2O2S.C9H7Cl2NOS/c1-8(12-6-9-7-13(18)24-15(9)20-14(12)19)21-16(22)10-4-2-3-5-11(10)17(21)23;1-4(13)6-2-5-3-7(10)14-9(5)12-8(6)11/h2-8H,1H3;2-4,13H,1H3/t8-;4-/m01/s1.
What are the key properties of (1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione?
(1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione has a molecular weight of 625.39 g/mol, XLogP of 8.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 161019336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).