3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid

C14H17NO2S2 — CID 43727716

IUPAC3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
SMILESCc1ccc(C(C)NC(CC(=O)O)c2cccs2)s1
InChIInChI=1S/C14H17NO2S2/c1-9-5-6-12(19-9)10(2)15-11(8-14(16)17)13-4-3-7-18-13/h3-7,10-11,15H,8H2,1-2H3,(H,16,17)
InChIKeyVHNRIMCVYABHHC-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.98
Rot. Bonds6

About 3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid

3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 43727716) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID43727716
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
SMILESCc1ccc(C(C)NC(CC(=O)O)c2cccs2)s1
InChIInChI=1S/C14H17NO2S2/c1-9-5-6-12(19-9)10(2)15-11(8-14(16)17)13-4-3-7-18-13/h3-7,10-11,15H,8H2,1-2H3,(H,16,17)
InChIKeyVHNRIMCVYABHHC-UHFFFAOYSA-N
XLogP3.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-thiophen-2-yl-3-(1-thiophen-3-ylethylamino)propanoic acid
CID 62090331
3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 43727749
3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 113486874
(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
CID 78947504
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
[3-(dimethylamino)-3-oxo-1-thiophen-2-ylpropyl]carbamic acid
CID 67423103
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
(2R)-2-phenyl-2-(1-thiophen-2-ylethylamino)ethanol
CID 103788696
3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid
CID 79540847

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid (CID 43727716) is 3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid is Cc1ccc(C(C)NC(CC(=O)O)c2cccs2)s1.
What is the InChIKey of 3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is VHNRIMCVYABHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-9-5-6-12(19-9)10(2)15-11(8-14(16)17)13-4-3-7-18-13/h3-7,10-11,15H,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid?
3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 295.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).