(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

C17H24N2O3S — CID 9248477

IUPAC(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C17H24N2O3S/c1-13(17(20)18(2)16-8-10-23(21,22)12-16)19-9-7-14-5-3-4-6-15(14)11-19/h3-6,13,16H,7-12H2,1-2H3/t13-,16+/m1/s1
InChIKeySIBDDIMFPLTNDG-CJNGLKHVSA-N
MW336.46 g/mol
LogP1.08
Rot. Bonds3

About (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 9248477) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID9248477
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C17H24N2O3S/c1-13(17(20)18(2)16-8-10-23(21,22)12-16)19-9-7-14-5-3-4-6-15(14)11-19/h3-6,13,16H,7-12H2,1-2H3/t13-,16+/m1/s1
InChIKeySIBDDIMFPLTNDG-CJNGLKHVSA-N
XLogP1.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,3-dihydroindol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9432308
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CID 9250290
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377498
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377512
N-(1,1-dioxothiolan-3-yl)-N-methyl-2,3-dihydroindole-1-carboxamide
CID 108989408
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 30624291
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 95619703
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide
CID 108977221
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 55432686
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442785
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109307989
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide
CID 95280512

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 9248477) is (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCc2ccccc2C1.
What is the InChIKey of (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is SIBDDIMFPLTNDG-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13(17(20)18(2)16-8-10-23(21,22)12-16)19-9-7-14-5-3-4-6-15(14)11-19/h3-6,13,16H,7-12H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 336.46 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 9248477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).