5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid

C13H14N2O2S — CID 81405327

IUPAC5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid
SMILESC[C@@H](NCc1cc(C(=O)O)cs1)c1ccncc1
InChIInChI=1S/C13H14N2O2S/c1-9(10-2-4-14-5-3-10)15-7-12-6-11(8-18-12)13(16)17/h2-6,8-9,15H,7H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyUSPLFMWRVVTLPS-SECBINFHSA-N
MW262.33 g/mol
LogP2.69
Rot. Bonds5

About 5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid

5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid (PubChem CID 81405327) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid
PubChem CID81405327
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid
SMILESC[C@@H](NCc1cc(C(=O)O)cs1)c1ccncc1
InChIInChI=1S/C13H14N2O2S/c1-9(10-2-4-14-5-3-10)15-7-12-6-11(8-18-12)13(16)17/h2-6,8-9,15H,7H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyUSPLFMWRVVTLPS-SECBINFHSA-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-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid
CID 81398371
5-[(1-phenylethylamino)methyl]thiophene-3-carboxamide
CID 79605581
N-[(4-phenylthiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 61019203
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]furan-3-carboxylic acid
CID 113432548
5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258908
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914
4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 107453139
5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-3-carboxamide
CID 79613364
1-pyridin-4-yl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62758658
5-[[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]methyl]thiophene-3-carboxamide
CID 96526651
methyl 2-[5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophen-2-yl]acetate
CID 82886056
5-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]thiophene-3-carboxamide
CID 81360413

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid (CID 81405327) is 5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid is C[C@@H](NCc1cc(C(=O)O)cs1)c1ccncc1.
What is the InChIKey of 5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid?
The InChIKey is USPLFMWRVVTLPS-SECBINFHSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9(10-2-4-14-5-3-10)15-7-12-6-11(8-18-12)13(16)17/h2-6,8-9,15H,7H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of 5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid?
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-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-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 81405327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).