(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one

C20H26N3O3S2+ — CID 8686690

IUPAC(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc2C1)[NH+]1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C20H25N3O3S2/c1-16(20(24)22-9-8-17-5-2-3-6-18(17)15-22)21-10-12-23(13-11-21)28(25,26)19-7-4-14-27-19/h2-7,14,16H,8-13,15H2,1H3/p+1/t16-/m0/s1
InChIKeyUSWDDTQMNLMOBI-INIZCTEOSA-O
MW420.58 g/mol
LogP0.61
Rot. Bonds4

About (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one (PubChem CID 8686690) has the molecular formula C20H26N3O3S2+ and a molecular weight of 420.58 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
PubChem CID8686690
Molecular FormulaC20H26N3O3S2+
Molecular Weight420.58 g/mol
Exact Mass420.14
IUPAC Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc2C1)[NH+]1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C20H25N3O3S2/c1-16(20(24)22-9-8-17-5-2-3-6-18(17)15-22)21-10-12-23(13-11-21)28(25,26)19-7-4-14-27-19/h2-7,14,16H,8-13,15H2,1H3/p+1/t16-/m0/s1
InChIKeyUSWDDTQMNLMOBI-INIZCTEOSA-O
XLogP0.61
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 8686697
(2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
CID 8512419
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8694178
(2R)-N-(4-phenoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 2399709
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760002
(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492918
(2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 8745871
(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492913
(2R)-N-(2,5-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492843
(2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 8745319
(2R)-1-morpholin-4-ium-4-yl-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol
CID 9449991
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47008426

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one?
The IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one (CID 8686690) is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one is C[C@@H](C(=O)N1CCc2ccccc2C1)[NH+]1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one?
The InChIKey is USWDDTQMNLMOBI-INIZCTEOSA-O. The full InChI is InChI=1S/C20H25N3O3S2/c1-16(20(24)22-9-8-17-5-2-3-6-18(17)15-22)21-10-12-23(13-11-21)28(25,26)19-7-4-14-27-19/h2-7,14,16H,8-13,15H2,1H3/p+1/t16-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one?
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one has a molecular weight of 420.58 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 8686690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).