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

C20H25N3O3S2 — CID 8686697

IUPAC(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc2C1)N1CCN(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/t16-/m1/s1
InChIKeyUSWDDTQMNLMOBI-MRXNPFEDSA-N
MW419.57 g/mol
LogP2.03
Rot. Bonds4

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

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 8686697) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID8686697
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc2C1)N1CCN(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/t16-/m1/s1
InChIKeyUSWDDTQMNLMOBI-MRXNPFEDSA-N
XLogP2.03
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
CID 8686690
(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 7832332
(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 98301626
(2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
CID 8512419
N'-hydroxy-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide
CID 77012619
(2S)-N-(2-methylpropyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 9492888
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 8596893
2-(3-methylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 19536478
(2R)-N-benzyl-N-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 8512379
1-[1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxylic acid
CID 19506326
N-[(2-chlorophenyl)methyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 24680288
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760002

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (CID 8686697) is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is C[C@H](C(=O)N1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is USWDDTQMNLMOBI-MRXNPFEDSA-N. 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/t16-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 419.57 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 8686697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).