3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid

C12H14N2O2S2 — CID 66385558

IUPAC3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESNc1ccsc1CNC(CC(=O)O)c1cccs1
InChIInChI=1S/C12H14N2O2S2/c13-8-3-5-18-11(8)7-14-9(6-12(15)16)10-2-1-4-17-10/h1-5,9,14H,6-7,13H2,(H,15,16)
InChIKeyLOBXJIAUZUMDSX-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.70
Rot. Bonds6

About 3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 66385558) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID66385558
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESNc1ccsc1CNC(CC(=O)O)c1cccs1
InChIInChI=1S/C12H14N2O2S2/c13-8-3-5-18-11(8)7-14-9(6-12(15)16)10-2-1-4-17-10/h1-5,9,14H,6-7,13H2,(H,15,16)
InChIKeyLOBXJIAUZUMDSX-UHFFFAOYSA-N
XLogP2.70
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 62329407
3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727664
3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727594
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
3-[(5-chloro-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727756
3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 107737763
3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 106936202

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 66385558) is 3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid is Nc1ccsc1CNC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is LOBXJIAUZUMDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c13-8-3-5-18-11(8)7-14-9(6-12(15)16)10-2-1-4-17-10/h1-5,9,14H,6-7,13H2,(H,15,16).
What are the key properties of 3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 282.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 66385558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).