5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid

C16H22N4O2S — CID 122054307

IUPAC5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid
SMILESCCN(CC)CCN(Cc1cccs1)c1cnc(C(=O)O)cn1
InChIInChI=1S/C16H22N4O2S/c1-3-19(4-2)7-8-20(12-13-6-5-9-23-13)15-11-17-14(10-18-15)16(21)22/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,21,22)
InChIKeyJIJRFYITYIAVTC-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.58
Rot. Bonds9

About 5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid

5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid (PubChem CID 122054307) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid
PubChem CID122054307
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid
SMILESCCN(CC)CCN(Cc1cccs1)c1cnc(C(=O)O)cn1
InChIInChI=1S/C16H22N4O2S/c1-3-19(4-2)7-8-20(12-13-6-5-9-23-13)15-11-17-14(10-18-15)16(21)22/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,21,22)
InChIKeyJIJRFYITYIAVTC-UHFFFAOYSA-N
XLogP2.58
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[ethyl(thiophen-2-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568359
5-[methyl(2-thiophen-2-ylethyl)amino]pyridine-2-carboxylic acid
CID 113321661
N-ethyl-5-(methylaminomethyl)-N-(thiophen-2-ylmethyl)pyrazin-2-amine
CID 107379721
2-[ethyl(thiophen-2-ylmethyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 83182104
5-[ethyl-(2-hydroxy-2-methylpropyl)amino]pyrazine-2-carboxylic acid
CID 107372485
6-[ethyl(thiophen-2-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 61437390
6-[methyl(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid
CID 66456809
2-[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 107425908
3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid
CID 63774209
4-[ethyl(thiophen-2-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 115730228
2-[2-[ethyl(thiophen-2-ylmethyl)amino]ethoxy]benzoic acid
CID 61436692
N-methyl-5-(methylamino)-N-(2-thiophen-2-ylethyl)pyrazine-2-carboxamide
CID 107376172

Frequently Asked Questions

What is the IUPAC name of 5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid (CID 122054307) is 5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid is CCN(CC)CCN(Cc1cccs1)c1cnc(C(=O)O)cn1.
What is the InChIKey of 5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid?
The InChIKey is JIJRFYITYIAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-3-19(4-2)7-8-20(12-13-6-5-9-23-13)15-11-17-14(10-18-15)16(21)22/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,21,22).
What are the key properties of 5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid?
5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid has a molecular weight of 334.44 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122054307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).