2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid

C15H15NO4S2 — CID 3681718

IUPAC2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
SMILESO=C(O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C15H15NO4S2/c17-14(18)10-13-12-5-2-1-4-11(12)7-8-16(13)22(19,20)15-6-3-9-21-15/h1-6,9,13H,7-8,10H2,(H,17,18)
InChIKeyWUYJBTGLTAOXOL-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.51
Rot. Bonds4

About 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid

2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid (PubChem CID 3681718) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
PubChem CID3681718
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Name2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
SMILESO=C(O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C15H15NO4S2/c17-14(18)10-13-12-5-2-1-4-11(12)7-8-16(13)22(19,20)15-6-3-9-21-15/h1-6,9,13H,7-8,10H2,(H,17,18)
InChIKeyWUYJBTGLTAOXOL-UHFFFAOYSA-N
XLogP2.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 5263809
(2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23733538
[2-(3-bromophenyl)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2377678
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 3508655
[2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23908029
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23907300
1-thiophen-2-yl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 5263889
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23877679
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2391261
[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23991034
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23768778
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319

Frequently Asked Questions

What is the IUPAC name of 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid?
The IUPAC name of 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid (CID 3681718) is 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid.
What is the SMILES notation for 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid?
The canonical SMILES for 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid is O=C(O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1.
What is the InChIKey of 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid?
The InChIKey is WUYJBTGLTAOXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S2/c17-14(18)10-13-12-5-2-1-4-11(12)7-8-16(13)22(19,20)15-6-3-9-21-15/h1-6,9,13H,7-8,10H2,(H,17,18).
What are the key properties of 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid?
2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid has a molecular weight of 337.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid is sourced from PubChem (CID 3681718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).