(5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one

C17H17NO4S2 — CID 10546675

IUPAC(5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
SMILESO=C1CC[C@H]([C@H]2c3ccccc3CCN2S(=O)(=O)c2cccs2)O1
InChIInChI=1S/C17H17NO4S2/c19-15-8-7-14(22-15)17-13-5-2-1-4-12(13)9-10-18(17)24(20,21)16-6-3-11-23-16/h1-6,11,14,17H,7-10H2/t14-,17-/m1/s1
InChIKeyXYXGDUIBPDKZQY-RHSMWYFYSA-N
MW363.46 g/mol
LogP2.74
Rot. Bonds3

About (5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one

(5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one (PubChem CID 10546675) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
PubChem CID10546675
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Name(5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
SMILESO=C1CC[C@H]([C@H]2c3ccccc3CCN2S(=O)(=O)c2cccs2)O1
InChIInChI=1S/C17H17NO4S2/c19-15-8-7-14(22-15)17-13-5-2-1-4-12(13)9-10-18(17)24(20,21)16-6-3-11-23-16/h1-6,11,14,17H,7-10H2/t14-,17-/m1/s1
InChIKeyXYXGDUIBPDKZQY-RHSMWYFYSA-N
XLogP2.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The IUPAC name of (5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one (CID 10546675) is (5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one is O=C1CC[C@H]([C@H]2c3ccccc3CCN2S(=O)(=O)c2cccs2)O1.
What is the InChIKey of (5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The InChIKey is XYXGDUIBPDKZQY-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H17NO4S2/c19-15-8-7-14(22-15)17-13-5-2-1-4-12(13)9-10-18(17)24(20,21)16-6-3-11-23-16/h1-6,11,14,17H,7-10H2/t14-,17-/m1/s1.
What are the key properties of (5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
(5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one has a molecular weight of 363.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one is sourced from PubChem (CID 10546675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).