2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C19H21F3N2OS — CID 86842762

IUPAC2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCN(CCC(F)(F)F)CC(=O)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C19H21F3N2OS/c1-23(11-9-19(20,21)22)13-17(25)24-10-7-16-15(8-12-26-16)18(24)14-5-3-2-4-6-14/h2-6,8,12,18H,7,9-11,13H2,1H3
InChIKeyXTUAFLAHBFBULJ-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.11
Rot. Bonds5

About 2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 86842762) has the molecular formula C19H21F3N2OS and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID86842762
Molecular FormulaC19H21F3N2OS
Molecular Weight382.45 g/mol
Exact Mass382.13
IUPAC Name2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCN(CCC(F)(F)F)CC(=O)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C19H21F3N2OS/c1-23(11-9-19(20,21)22)13-17(25)24-10-7-16-15(8-12-26-16)18(24)14-5-3-2-4-6-14/h2-6,8,12,18H,7,9-11,13H2,1H3
InChIKeyXTUAFLAHBFBULJ-UHFFFAOYSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl(methyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 47052994
N-cyclopropyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 3981123
2,2-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylpropanamide
CID 7404932
(E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide
CID 6078219
N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylbenzamide
CID 7348085
2-(tert-butylamino)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7283208
N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]methanesulfonamide
CID 7396559
1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 7215314
N-tert-butyl-2-chloro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide
CID 5175359
N-[(2R)-butan-2-yl]-2,2-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 7283286
1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
CID 5215768
3-cyclopropyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 157330054

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 86842762) is 2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is CN(CCC(F)(F)F)CC(=O)N1CCc2sccc2C1c1ccccc1.
What is the InChIKey of 2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is XTUAFLAHBFBULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2OS/c1-23(11-9-19(20,21)22)13-17(25)24-10-7-16-15(8-12-26-16)18(24)14-5-3-2-4-6-14/h2-6,8,12,18H,7,9-11,13H2,1H3.
What are the key properties of 2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 382.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3,3,3-trifluoropropyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 86842762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).