[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C21H20N2OS2 — CID 47023194

IUPAC[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESO=C(C1CC=CCC1c1nc2ccccc2s1)N1CCc2sccc2C1
InChIInChI=1S/C21H20N2OS2/c24-21(23-11-9-18-14(13-23)10-12-25-18)16-6-2-1-5-15(16)20-22-17-7-3-4-8-19(17)26-20/h1-4,7-8,10,12,15-16H,5-6,9,11,13H2
InChIKeyGQEYTJGOFVVFTJ-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.99
Rot. Bonds2

About [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 47023194) has the molecular formula C21H20N2OS2 and a molecular weight of 380.54 g/mol. Its IUPAC name is [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID47023194
Molecular FormulaC21H20N2OS2
Molecular Weight380.54 g/mol
Exact Mass380.10
IUPAC Name[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESO=C(C1CC=CCC1c1nc2ccccc2s1)N1CCc2sccc2C1
InChIInChI=1S/C21H20N2OS2/c24-21(23-11-9-18-14(13-23)10-12-25-18)16-6-2-1-5-15(16)20-22-17-7-3-4-8-19(17)26-20/h1-4,7-8,10,12,15-16H,5-6,9,11,13H2
InChIKeyGQEYTJGOFVVFTJ-UHFFFAOYSA-N
XLogP4.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one
CID 94097312
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 47023195
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone
CID 86839907
[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 124828914
2-[4-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 60554429
[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone
CID 119484424
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(2-methylmorpholin-4-yl)methanone
CID 56811126
[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride
CID 119484423
6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175596
(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 17473489
2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 24684946
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 30328237

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 47023194) is [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is O=C(C1CC=CCC1c1nc2ccccc2s1)N1CCc2sccc2C1.
What is the InChIKey of [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is GQEYTJGOFVVFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS2/c24-21(23-11-9-18-14(13-23)10-12-25-18)16-6-2-1-5-15(16)20-22-17-7-3-4-8-19(17)26-20/h1-4,7-8,10,12,15-16H,5-6,9,11,13H2.
What are the key properties of [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 380.54 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 47023194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).