5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid

C15H16N2O3S — CID 103240638

IUPAC5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(CNCc1ccc(C(=O)O)s1)NCc1ccccc1
InChIInChI=1S/C15H16N2O3S/c18-14(17-8-11-4-2-1-3-5-11)10-16-9-12-6-7-13(21-12)15(19)20/h1-7,16H,8-10H2,(H,17,18)(H,19,20)
InChIKeyIZYGGIIWABSPSR-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.85
Rot. Bonds7

About 5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103240638) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID103240638
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(CNCc1ccc(C(=O)O)s1)NCc1ccccc1
InChIInChI=1S/C15H16N2O3S/c18-14(17-8-11-4-2-1-3-5-11)10-16-9-12-6-7-13(21-12)15(19)20/h1-7,16H,8-10H2,(H,17,18)(H,19,20)
InChIKeyIZYGGIIWABSPSR-UHFFFAOYSA-N
XLogP1.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103238410
N-benzyl-2-(thiophen-2-ylmethylamino)acetamide
CID 43242498
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103237529
N-benzyl-2-(furan-2-ylmethylamino)acetamide
CID 43084380
N-benzyl-2-(2-phenylethylamino)acetamide
CID 28829660
2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid
CID 103240670
5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110662
N-benzyl-2-[(5-bromofuran-2-yl)methylamino]acetamide
CID 54881657
5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid
CID 20890240
5-[(2-piperidin-1-ylethylamino)methyl]thiophene-2-carboxylic acid
CID 103244365
5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110702
N-benzyl-2-(2-methylprop-2-enylamino)acetamide
CID 62331341

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid (CID 103240638) is 5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid is O=C(CNCc1ccc(C(=O)O)s1)NCc1ccccc1.
What is the InChIKey of 5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is IZYGGIIWABSPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-14(17-8-11-4-2-1-3-5-11)10-16-9-12-6-7-13(21-12)15(19)20/h1-7,16H,8-10H2,(H,17,18)(H,19,20).
What are the key properties of 5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103240638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).