2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid

C12H13NO2S2 — CID 54959776

IUPAC2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid
SMILESCC(NCc1cc(-c2cccs2)cs1)C(=O)O
InChIInChI=1S/C12H13NO2S2/c1-8(12(14)15)13-6-10-5-9(7-17-10)11-3-2-4-16-11/h2-5,7-8,13H,6H2,1H3,(H,14,15)
InChIKeyNJRLVQFGHFEKIG-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.04
Rot. Bonds5

About 2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid

2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid (PubChem CID 54959776) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid
PubChem CID54959776
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid
SMILESCC(NCc1cc(-c2cccs2)cs1)C(=O)O
InChIInChI=1S/C12H13NO2S2/c1-8(12(14)15)13-6-10-5-9(7-17-10)11-3-2-4-16-11/h2-5,7-8,13H,6H2,1H3,(H,14,15)
InChIKeyNJRLVQFGHFEKIG-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid
CID 54960058
4-methyl-3-[(4-thiophen-2-ylthiophen-2-yl)methylamino]pentan-1-ol
CID 103700932
1-(3-chlorophenyl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 43433645
(1R)-1-(2-methylphenyl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 81354936
1-(2-methylphenyl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 43433657
(1S)-1-(4-chlorophenyl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 81355528
1-(2-bromophenyl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 43433659
(1S)-1-cycloheptyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 81390018
(1R)-1-(3-fluorophenyl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 81369744
1-(3-bromophenyl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 43433745
2-methylsulfinyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine
CID 115763952
1-(oxan-4-yl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 103768976

Frequently Asked Questions

What is the IUPAC name of 2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid (CID 54959776) is 2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid is CC(NCc1cc(-c2cccs2)cs1)C(=O)O.
What is the InChIKey of 2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid?
The InChIKey is NJRLVQFGHFEKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-8(12(14)15)13-6-10-5-9(7-17-10)11-3-2-4-16-11/h2-5,7-8,13H,6H2,1H3,(H,14,15).
What are the key properties of 2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid?
2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid has a molecular weight of 267.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 54959776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).