2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid

C15H18N2O2S — CID 166268238

IUPAC2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCc1scc(CN(CC(=O)O)Cc2ccccn2)c1C
InChIInChI=1S/C15H18N2O2S/c1-11-12(2)20-10-13(11)7-17(9-15(18)19)8-14-5-3-4-6-16-14/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyVCUCKRHTBUAFGJ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.85
Rot. Bonds6

About 2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid

2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 166268238) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID166268238
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCc1scc(CN(CC(=O)O)Cc2ccccn2)c1C
InChIInChI=1S/C15H18N2O2S/c1-11-12(2)20-10-13(11)7-17(9-15(18)19)8-14-5-3-4-6-16-14/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyVCUCKRHTBUAFGJ-UHFFFAOYSA-N
XLogP2.85
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
CID 131857449
CID 131857449
N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 22554331
2-[2,2-dimethylpropanoyl(pyridin-2-ylmethyl)amino]acetic acid
CID 20627822
2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101405847
2-amino-6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexanoic acid
CID 59550352

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid (CID 166268238) is 2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid is Cc1scc(CN(CC(=O)O)Cc2ccccn2)c1C.
What is the InChIKey of 2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is VCUCKRHTBUAFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-12(2)20-10-13(11)7-17(9-15(18)19)8-14-5-3-4-6-16-14/h3-6,10H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid?
2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 290.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 166268238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).