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

C17H16N2OS3 — CID 30328237

IUPAC(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESC[C@@H](Sc1nc2ccccc2s1)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C17H16N2OS3/c1-11(22-17-18-13-4-2-3-5-15(13)23-17)16(20)19-8-6-14-12(10-19)7-9-21-14/h2-5,7,9,11H,6,8,10H2,1H3/t11-/m1/s1
InChIKeyPGLBCVYYUTUCFC-LLVKDONJSA-N
MW360.53 g/mol
LogP4.42
Rot. Bonds3

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

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (PubChem CID 30328237) has the molecular formula C17H16N2OS3 and a molecular weight of 360.53 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
PubChem CID30328237
Molecular FormulaC17H16N2OS3
Molecular Weight360.53 g/mol
Exact Mass360.04
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESC[C@@H](Sc1nc2ccccc2s1)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C17H16N2OS3/c1-11(22-17-18-13-4-2-3-5-15(13)23-17)16(20)19-8-6-14-12(10-19)7-9-21-14/h2-5,7,9,11H,6,8,10H2,1H3/t11-/m1/s1
InChIKeyPGLBCVYYUTUCFC-LLVKDONJSA-N
XLogP4.42
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 24684946
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 98751980
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylpiperidin-1-yl)propan-1-one
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CID 4819296
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 42886374
N-[1-[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]piperidin-4-yl]acetamide
CID 97248741
(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-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 134037652
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxy-2-phenylethanone
CID 111432209
(2S)-2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119276838
[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
(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyrazol-1-ylpropan-1-one
CID 94004829

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (CID 30328237) is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is C[C@@H](Sc1nc2ccccc2s1)C(=O)N1CCc2sccc2C1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The InChIKey is PGLBCVYYUTUCFC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N2OS3/c1-11(22-17-18-13-4-2-3-5-15(13)23-17)16(20)19-8-6-14-12(10-19)7-9-21-14/h2-5,7,9,11H,6,8,10H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one has a molecular weight of 360.53 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 30328237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).