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

C15H15NO4S2 — CID 166273598

IUPAC2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C15H15NO4S2/c17-15(18)8-13-7-11-3-1-2-4-12(11)9-16(13)22(19,20)14-5-6-21-10-14/h1-6,10,13H,7-9H2,(H,17,18)/t13-/m0/s1
InChIKeyCLAIKPHLEWYQRJ-ZDUSSCGKSA-N
MW337.42 g/mol
LogP2.34
Rot. Bonds4

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

2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (PubChem CID 166273598) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
PubChem CID166273598
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Name2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C15H15NO4S2/c17-15(18)8-13-7-11-3-1-2-4-12(11)9-16(13)22(19,20)14-5-6-21-10-14/h1-6,10,13H,7-9H2,(H,17,18)/t13-/m0/s1
InChIKeyCLAIKPHLEWYQRJ-ZDUSSCGKSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (CID 166273598) is 2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is O=C(O)C[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccsc1.
What is the InChIKey of 2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The InChIKey is CLAIKPHLEWYQRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15NO4S2/c17-15(18)8-13-7-11-3-1-2-4-12(11)9-16(13)22(19,20)14-5-6-21-10-14/h1-6,10,13H,7-9H2,(H,17,18)/t13-/m0/s1.
What are the key properties of 2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid has a molecular weight of 337.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-thiophen-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is sourced from PubChem (CID 166273598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).