3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid

C15H16N2O3S — CID 115287296

IUPAC3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
SMILESNC(C(=O)NCCc1cccc(C(=O)O)c1)c1cccs1
InChIInChI=1S/C15H16N2O3S/c16-13(12-5-2-8-21-12)14(18)17-7-6-10-3-1-4-11(9-10)15(19)20/h1-5,8-9,13H,6-7,16H2,(H,17,18)(H,19,20)
InChIKeyBUKFPTAIZBSILO-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.80
Rot. Bonds6

About 3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid

3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid (PubChem CID 115287296) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
PubChem CID115287296
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
SMILESNC(C(=O)NCCc1cccc(C(=O)O)c1)c1cccs1
InChIInChI=1S/C15H16N2O3S/c16-13(12-5-2-8-21-12)14(18)17-7-6-10-3-1-4-11(9-10)15(19)20/h1-5,8-9,13H,6-7,16H2,(H,17,18)(H,19,20)
InChIKeyBUKFPTAIZBSILO-UHFFFAOYSA-N
XLogP1.80
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 63794615
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
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2-amino-N-(2-pyridin-3-ylethyl)-2-thiophen-2-ylacetamide
CID 113279110
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309
3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid
CID 81088349
3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
CID 166290393
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 63795456
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
3-[(2-amino-2-thiophen-2-ylacetyl)amino]-2,2-dimethylpropanoic acid
CID 113308017
2-amino-N-(4-methoxybutyl)-2-thiophen-2-ylacetamide
CID 115287104

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid (CID 115287296) is 3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid is NC(C(=O)NCCc1cccc(C(=O)O)c1)c1cccs1.
What is the InChIKey of 3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid?
The InChIKey is BUKFPTAIZBSILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c16-13(12-5-2-8-21-12)14(18)17-7-6-10-3-1-4-11(9-10)15(19)20/h1-5,8-9,13H,6-7,16H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid?
3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 115287296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).