3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

C18H15NO4S — CID 71458937

IUPAC3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESC#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C18H15NO4S/c1-2-13-6-7-14-8-9-19(12-16(14)10-13)24(22,23)17-5-3-4-15(11-17)18(20)21/h1,3-7,10-11H,8-9,12H2,(H,20,21)
InChIKeyDTKGFUCTXXESLR-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.11
Rot. Bonds3

About 3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 71458937) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID71458937
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESC#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C18H15NO4S/c1-2-13-6-7-14-8-9-19(12-16(14)10-13)24(22,23)17-5-3-4-15(11-17)18(20)21/h1,3-7,10-11H,8-9,12H2,(H,20,21)
InChIKeyDTKGFUCTXXESLR-UHFFFAOYSA-N
XLogP2.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 71458937) is 3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is C#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2.
What is the InChIKey of 3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is DTKGFUCTXXESLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-2-13-6-7-14-8-9-19(12-16(14)10-13)24(22,23)17-5-3-4-15(11-17)18(20)21/h1,3-7,10-11H,8-9,12H2,(H,20,21).
What are the key properties of 3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 341.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-ethynyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 71458937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).