2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C18H18N2OS3 — CID 46442332

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCCC1c2ccsc2CCN1C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C18H18N2OS3/c1-2-14-12-8-10-22-15(12)7-9-20(14)17(21)11-23-18-19-13-5-3-4-6-16(13)24-18/h3-6,8,10,14H,2,7,9,11H2,1H3
InChIKeyWFAYPDPRZYLUJI-UHFFFAOYSA-N
MW374.56 g/mol
LogP4.99
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 46442332) has the molecular formula C18H18N2OS3 and a molecular weight of 374.56 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID46442332
Molecular FormulaC18H18N2OS3
Molecular Weight374.56 g/mol
Exact Mass374.06
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCCC1c2ccsc2CCN1C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C18H18N2OS3/c1-2-14-12-8-10-22-15(12)7-9-20(14)17(21)11-23-18-19-13-5-3-4-6-16(13)24-18/h3-6,8,10,14H,2,7,9,11H2,1H3
InChIKeyWFAYPDPRZYLUJI-UHFFFAOYSA-N
XLogP4.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 71898973
(4R)-N-(1,3-benzothiazol-2-yl)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 38280106
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 75445317
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112805452
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methoxyethoxy)ethanone
CID 103606773
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
N-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide
CID 42886199
2-(tert-butylamino)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112723931
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylpropan-1-one
CID 55104231
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112805355
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide
CID 9006524
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone
CID 55608126

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 46442332) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is CCC1c2ccsc2CCN1C(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is WFAYPDPRZYLUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS3/c1-2-14-12-8-10-22-15(12)7-9-20(14)17(21)11-23-18-19-13-5-3-4-6-16(13)24-18/h3-6,8,10,14H,2,7,9,11H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 374.56 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 46442332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).