4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid

C16H17NO3S — CID 3726794

IUPAC4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C16H17NO3S/c18-15(8-9-16(19)20)17(12-14-7-4-10-21-14)11-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H,19,20)
InChIKeyQGQNCKRSCKMIDX-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.14
Rot. Bonds7

About 4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid

4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid (PubChem CID 3726794) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid
PubChem CID3726794
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C16H17NO3S/c18-15(8-9-16(19)20)17(12-14-7-4-10-21-14)11-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H,19,20)
InChIKeyQGQNCKRSCKMIDX-UHFFFAOYSA-N
XLogP3.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid (CID 3726794) is 4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of 4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is QGQNCKRSCKMIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c18-15(8-9-16(19)20)17(12-14-7-4-10-21-14)11-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H,19,20).
What are the key properties of 4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid?
4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 3726794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).