3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

C42H40N4O4S2 — CID 157145591

IUPAC3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@@H]1NCCc2cc(-c3ccsc3)ccc21.O=C(O)c1ccncc1CC[C@H]1NCCc2cc(-c3ccsc3)ccc21
InChIInChI=1S/2C21H20N2O2S/c2*24-21(25)19-6-8-22-12-16(19)2-4-20-18-3-1-14(17-7-10-26-13-17)11-15(18)5-9-23-20/h2*1,3,6-8,10-13,20,23H,2,4-5,9H2,(H,24,25)/t2*20-/m10/s1
InChIKeyAKQXEYPSNDPXLV-ZCLATKBISA-N
MW728.94 g/mol
LogP8.66
Rot. Bonds10

About 3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 157145591) has the molecular formula C42H40N4O4S2 and a molecular weight of 728.94 g/mol. Its IUPAC name is 3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID157145591
Molecular FormulaC42H40N4O4S2
Molecular Weight728.94 g/mol
Exact Mass728.25
IUPAC Name3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@@H]1NCCc2cc(-c3ccsc3)ccc21.O=C(O)c1ccncc1CC[C@H]1NCCc2cc(-c3ccsc3)ccc21
InChIInChI=1S/2C21H20N2O2S/c2*24-21(25)19-6-8-22-12-16(19)2-4-20-18-3-1-14(17-7-10-26-13-17)11-15(18)5-9-23-20/h2*1,3,6-8,10-13,20,23H,2,4-5,9H2,(H,24,25)/t2*20-/m10/s1
InChIKeyAKQXEYPSNDPXLV-ZCLATKBISA-N
XLogP8.66
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.94
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 157145591) is 3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1CC[C@@H]1NCCc2cc(-c3ccsc3)ccc21.O=C(O)c1ccncc1CC[C@H]1NCCc2cc(-c3ccsc3)ccc21.
What is the InChIKey of 3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is AKQXEYPSNDPXLV-ZCLATKBISA-N. The full InChI is InChI=1S/2C21H20N2O2S/c2*24-21(25)19-6-8-22-12-16(19)2-4-20-18-3-1-14(17-7-10-26-13-17)11-15(18)5-9-23-20/h2*1,3,6-8,10-13,20,23H,2,4-5,9H2,(H,24,25)/t2*20-/m10/s1.
What are the key properties of 3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 728.94 g/mol, XLogP of 8.66, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-thiophen-3-yl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 157145591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).