(3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C19H16N2O4S2 — CID 10621006

IUPAC(3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C19H16N2O4S2/c22-19(23)16-11-13-5-1-2-6-14(13)12-21(16)27(24,25)18-9-8-17(26-18)15-7-3-4-10-20-15/h1-10,16H,11-12H2,(H,22,23)/t16-/m1/s1
InChIKeyXSQHMJWDIVNVOR-MRXNPFEDSA-N
MW400.48 g/mol
LogP3.01
Rot. Bonds4

About (3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10621006) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10621006
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name(3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C19H16N2O4S2/c22-19(23)16-11-13-5-1-2-6-14(13)12-21(16)27(24,25)18-9-8-17(26-18)15-7-3-4-10-20-15/h1-10,16H,11-12H2,(H,22,23)/t16-/m1/s1
InChIKeyXSQHMJWDIVNVOR-MRXNPFEDSA-N
XLogP3.01
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Oxo-[(R)-2-(5-pyridin-2-yl-thiophene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-acetic acid
CID 44299984
(3R)-N-hydroxy-2-[(5-pyridin-2-ylthiophen-2-yl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44299988
Oxo-[2-(5-pyridin-2-yl-thiophene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-acetic acid
CID 44359739
N-hydroxy-2-[(5-pyridin-2-ylthiophen-2-yl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44359813
(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid
CID 46840754
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid
CID 46840755
2-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid
CID 57791596
trans-(1S,2R)-1-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692564
trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692906
(2S)-3-quinolin-3-yl-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 68223319
(2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid
CID 68223367
(2R)-3-quinolin-3-yl-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 68223386

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10621006) is (3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccn2)s1.
What is the InChIKey of (3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is XSQHMJWDIVNVOR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c22-19(23)16-11-13-5-1-2-6-14(13)12-21(16)27(24,25)18-9-8-17(26-18)15-7-3-4-10-20-15/h1-10,16H,11-12H2,(H,22,23)/t16-/m1/s1.
What are the key properties of (3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10621006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).