5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid

C12H13NO2S2 — CID 81398371

IUPAC5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid
SMILESC[C@H](NCc1cc(C(=O)O)cs1)c1cccs1
InChIInChI=1S/C12H13NO2S2/c1-8(11-3-2-4-16-11)13-6-10-5-9(7-17-10)12(14)15/h2-5,7-8,13H,6H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyXPYQAEZGKZJEFM-QMMMGPOBSA-N
MW267.38 g/mol
LogP3.36
Rot. Bonds5

About 5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid

5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid (PubChem CID 81398371) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid
PubChem CID81398371
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid
SMILESC[C@H](NCc1cc(C(=O)O)cs1)c1cccs1
InChIInChI=1S/C12H13NO2S2/c1-8(11-3-2-4-16-11)13-6-10-5-9(7-17-10)12(14)15/h2-5,7-8,13H,6H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyXPYQAEZGKZJEFM-QMMMGPOBSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid
CID 81405327
(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 28833552
N-[(4-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 79420654
5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103257810
(1S)-1-thiophen-2-yl-N-(thiophen-2-ylmethyl)ethanamine
CID 28668621
5-[(1-phenylethylamino)methyl]thiophene-3-carboxamide
CID 79605581
6-[(1-thiophen-2-ylethylamino)methyl]pyridine-2-carboxylic acid
CID 106904477
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
N-benzyl-1-thiophen-2-ylethanamine
CID 43177509
2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid
CID 54959776
5-[[1-(2-bromophenyl)ethylamino]methyl]thiophene-3-carboxamide
CID 79614684
3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid
CID 51704015

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid (CID 81398371) is 5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid is C[C@H](NCc1cc(C(=O)O)cs1)c1cccs1.
What is the InChIKey of 5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid?
The InChIKey is XPYQAEZGKZJEFM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-8(11-3-2-4-16-11)13-6-10-5-9(7-17-10)12(14)15/h2-5,7-8,13H,6H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of 5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid?
5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid has a molecular weight of 267.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 81398371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).