3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C21H23N3O2S2 — CID 176674891

IUPAC3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCc5sccc5C4)ccc3C2S)C(=O)N1
InChIInChI=1S/C21H23N3O2S2/c25-19-4-3-17(20(26)22-19)24-12-15-9-13(1-2-16(15)21(24)27)10-23-7-5-18-14(11-23)6-8-28-18/h1-2,6,8-9,17,21,27H,3-5,7,10-12H2,(H,22,25,26)
InChIKeyOCBQWUXZLHFKJU-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.86
Rot. Bonds3

About 3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674891) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID176674891
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCc5sccc5C4)ccc3C2S)C(=O)N1
InChIInChI=1S/C21H23N3O2S2/c25-19-4-3-17(20(26)22-19)24-12-15-9-13(1-2-16(15)21(24)27)10-23-7-5-18-14(11-23)6-8-28-18/h1-2,6,8-9,17,21,27H,3-5,7,10-12H2,(H,22,25,26)
InChIKeyOCBQWUXZLHFKJU-UHFFFAOYSA-N
XLogP2.86
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674442
3-[1-sulfanyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674688
3-[5-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674706
3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674763
3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674559
3-[5-[[4-(3,4-difluoro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674884
3-[5-[[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674566
3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674822
3-[5-[[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674801
3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674370
3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674069
3-[5-[(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674735

Frequently Asked Questions

What is the IUPAC name of 3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674891) is 3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCc5sccc5C4)ccc3C2S)C(=O)N1.
What is the InChIKey of 3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OCBQWUXZLHFKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c25-19-4-3-17(20(26)22-19)24-12-15-9-13(1-2-16(15)21(24)27)10-23-7-5-18-14(11-23)6-8-28-18/h1-2,6,8-9,17,21,27H,3-5,7,10-12H2,(H,22,25,26).
What are the key properties of 3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 413.57 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).