3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid

C23H22N2O2S — CID 77104942

IUPAC3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCCc2cc(Sc3ccccc3)ccc21
InChIInChI=1S/C23H22N2O2S/c26-23(27)21-11-12-24-15-22(21)25-14-17-6-4-5-16-13-19(9-10-20(16)17)28-18-7-2-1-3-8-18/h1-3,7-13,15,17,25H,4-6,14H2,(H,26,27)
InChIKeyDZVIPXUKOHSZJK-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.46
Rot. Bonds6

About 3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid

3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid (PubChem CID 77104942) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
PubChem CID77104942
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCCc2cc(Sc3ccccc3)ccc21
InChIInChI=1S/C23H22N2O2S/c26-23(27)21-11-12-24-15-22(21)25-14-17-6-4-5-16-13-19(9-10-20(16)17)28-18-7-2-1-3-8-18/h1-3,7-13,15,17,25H,4-6,14H2,(H,26,27)
InChIKeyDZVIPXUKOHSZJK-UHFFFAOYSA-N
XLogP5.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid (CID 77104942) is 3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCC1CCCc2cc(Sc3ccccc3)ccc21.
What is the InChIKey of 3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is DZVIPXUKOHSZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c26-23(27)21-11-12-24-15-22(21)25-14-17-6-4-5-16-13-19(9-10-20(16)17)28-18-7-2-1-3-8-18/h1-3,7-13,15,17,25H,4-6,14H2,(H,26,27).
What are the key properties of 3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid?
3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid has a molecular weight of 390.51 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 77104942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).