5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid

C13H14N2O2S — CID 103258908

IUPAC5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESC[C@H](NCc1ccc(C(=O)O)s1)c1ccncc1
InChIInChI=1S/C13H14N2O2S/c1-9(10-4-6-14-7-5-10)15-8-11-2-3-12(18-11)13(16)17/h2-7,9,15H,8H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyOSRRWYBABVKEFP-VIFPVBQESA-N
MW262.33 g/mol
LogP2.69
Rot. Bonds5

About 5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103258908) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID103258908
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESC[C@H](NCc1ccc(C(=O)O)s1)c1ccncc1
InChIInChI=1S/C13H14N2O2S/c1-9(10-4-6-14-7-5-10)15-8-11-2-3-12(18-11)13(16)17/h2-7,9,15H,8H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyOSRRWYBABVKEFP-VIFPVBQESA-N
XLogP2.69
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103245719
5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258542
(1R)-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 28644855
methyl 2-[5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophen-2-yl]acetate
CID 82886056
5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103242506
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid
CID 81405327
5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103256955
(1R)-N-[(5-phenylthiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395728
5-[(1-cyclopropylethylamino)methyl]thiophene-2-carboxylic acid
CID 103238535
5-[(1-imidazol-1-ylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103246721
5-[[(1R)-1-pyridin-4-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 81404136
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-pyridin-4-ylethanamine
CID 54883465

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid (CID 103258908) is 5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid is C[C@H](NCc1ccc(C(=O)O)s1)c1ccncc1.
What is the InChIKey of 5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is OSRRWYBABVKEFP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9(10-4-6-14-7-5-10)15-8-11-2-3-12(18-11)13(16)17/h2-7,9,15H,8H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103258908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).