2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C18H20ClNO2S — CID 8949245

IUPAC2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1cc(Cl)cc(C)c1OCC(=O)N1CCc2sccc2[C@@H]1C
InChIInChI=1S/C18H20ClNO2S/c1-11-8-14(19)9-12(2)18(11)22-10-17(21)20-6-4-16-15(13(20)3)5-7-23-16/h5,7-9,13H,4,6,10H2,1-3H3/t13-/m0/s1
InChIKeyGQHPLIQTPZFSDJ-ZDUSSCGKSA-N
MW349.88 g/mol
LogP4.54
Rot. Bonds3

About 2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 8949245) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID8949245
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1cc(Cl)cc(C)c1OCC(=O)N1CCc2sccc2[C@@H]1C
InChIInChI=1S/C18H20ClNO2S/c1-11-8-14(19)9-12(2)18(11)22-10-17(21)20-6-4-16-15(13(20)3)5-7-23-16/h5,7-9,13H,4,6,10H2,1-3H3/t13-/m0/s1
InChIKeyGQHPLIQTPZFSDJ-ZDUSSCGKSA-N
XLogP4.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 8948904
2-(3-chlorophenoxy)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 8949494
5-chloro-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pentan-1-one
CID 54916161
2-(3-bromophenoxy)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 8948796
1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone
CID 55758181
2-(2-chloro-5-methylphenoxy)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112798023
[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(3,4,5-triethoxyphenyl)methanone
CID 8948754
6-chloro-3-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 8950079
2-chloro-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide
CID 8949001
N-(4-chlorophenyl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 47121119
3-(furan-2-yl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 94463277
2,2-dimethyl-N-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]propanamide
CID 71943214

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 8949245) is 2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1cc(Cl)cc(C)c1OCC(=O)N1CCc2sccc2[C@@H]1C.
What is the InChIKey of 2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is GQHPLIQTPZFSDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-11-8-14(19)9-12(2)18(11)22-10-17(21)20-6-4-16-15(13(20)3)5-7-23-16/h5,7-9,13H,4,6,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 349.88 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dimethylphenoxy)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 8949245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).