2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid

C22H25N3O3S — CID 134828062

IUPAC2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
SMILESNc1cccc([C@@H](OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1
InChIInChI=1S/C22H25N3O3S/c23-16-6-4-5-15(13-16)20(28-12-11-25-9-2-1-3-10-25)19-14-18-21(29-19)17(22(26)27)7-8-24-18/h4-8,13-14,20H,1-3,9-12,23H2,(H,26,27)/t20-/m1/s1
InChIKeyFTKYSFLMVOPKTH-HXUWFJFHSA-N
MW411.53 g/mol
LogP4.17
Rot. Bonds7

About 2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid

2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 134828062) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID134828062
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
SMILESNc1cccc([C@@H](OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1
InChIInChI=1S/C22H25N3O3S/c23-16-6-4-5-15(13-16)20(28-12-11-25-9-2-1-3-10-25)19-14-18-21(29-19)17(22(26)27)7-8-24-18/h4-8,13-14,20H,1-3,9-12,23H2,(H,26,27)/t20-/m1/s1
InChIKeyFTKYSFLMVOPKTH-HXUWFJFHSA-N
XLogP4.17
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid (CID 134828062) is 2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid is Nc1cccc([C@@H](OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1.
What is the InChIKey of 2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is FTKYSFLMVOPKTH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O3S/c23-16-6-4-5-15(13-16)20(28-12-11-25-9-2-1-3-10-25)19-14-18-21(29-19)17(22(26)27)7-8-24-18/h4-8,13-14,20H,1-3,9-12,23H2,(H,26,27)/t20-/m1/s1.
What are the key properties of 2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid?
2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 411.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(3-aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 134828062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).