[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C21H26N2O4S2 — CID 124721195

IUPAC[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESC[C@H](O)[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H26N2O4S2/c1-15(24)17-8-4-10-22(13-17)21(25)19-12-16-6-2-3-7-18(16)14-23(19)29(26,27)20-9-5-11-28-20/h2-3,5-7,9,11,15,17,19,24H,4,8,10,12-14H2,1H3/t15-,17-,19+/m0/s1
InChIKeyAACGSGOAEGBBQB-VDZJLULYSA-N
MW434.58 g/mol
LogP2.48
Rot. Bonds4

About [(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 124721195) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is [(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID124721195
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Name[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESC[C@H](O)[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H26N2O4S2/c1-15(24)17-8-4-10-22(13-17)21(25)19-12-16-6-2-3-7-18(16)14-23(19)29(26,27)20-9-5-11-28-20/h2-3,5-7,9,11,15,17,19,24H,4,8,10,12-14H2,1H3/t15-,17-,19+/m0/s1
InChIKeyAACGSGOAEGBBQB-VDZJLULYSA-N
XLogP2.48
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone with MolForge

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Related Compounds

(2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 55937757
(4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 98193798
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
[4-(1-aminoethyl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 119517026
[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 30766849
N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112761371
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
(3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55940174
(3-methylpiperazin-1-yl)-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 119576574
[3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride
CID 119483565

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of [(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 124721195) is [(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for [(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is C[C@H](O)[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)C1.
What is the InChIKey of [(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is AACGSGOAEGBBQB-VDZJLULYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-15(24)17-8-4-10-22(13-17)21(25)19-12-16-6-2-3-7-18(16)14-23(19)29(26,27)20-9-5-11-28-20/h2-3,5-7,9,11,15,17,19,24H,4,8,10,12-14H2,1H3/t15-,17-,19+/m0/s1.
What are the key properties of [(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 434.58 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 124721195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).