5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid

C12H13N3O3S — CID 122053923

IUPAC5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid
SMILESCC(O)(CNc1cnc(C(=O)O)cn1)c1cccs1
InChIInChI=1S/C12H13N3O3S/c1-12(18,9-3-2-4-19-9)7-15-10-6-13-8(5-14-10)11(16)17/h2-6,18H,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyDZVGUTKJPDHYNZ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.56
Rot. Bonds5

About 5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid

5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid (PubChem CID 122053923) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid
PubChem CID122053923
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid
SMILESCC(O)(CNc1cnc(C(=O)O)cn1)c1cccs1
InChIInChI=1S/C12H13N3O3S/c1-12(18,9-3-2-4-19-9)7-15-10-6-13-8(5-14-10)11(16)17/h2-6,18H,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyDZVGUTKJPDHYNZ-UHFFFAOYSA-N
XLogP1.56
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(furan-2-yl)-2-hydroxypropyl]amino]pyrazine-2-carboxylic acid
CID 122054001
5-[(2-methoxy-2-methylpropyl)amino]pyrazine-2-carboxylic acid
CID 104765944
N-(2-hydroxy-2-thiophen-2-ylpropyl)-2,2-dimethylpropanamide
CID 71782337
1-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]-2-thiophen-2-ylpropan-2-ol
CID 120971501
methyl N-(2-hydroxy-2-thiophen-2-ylpropyl)carbamate
CID 90499737
2-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-1H-imidazole-5-carboxamide
CID 111750728
6-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]pyridine-3-carboxylic acid
CID 80524375
5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid
CID 122054100
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-4-carboxylic acid
CID 107554215
5-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylamino]pyrazine-2-carboxylic acid
CID 122054324
N-[(2R)-2-hydroxy-2-thiophen-2-ylpropyl]-1-methyltriazole-4-carboxamide
CID 99983177
5-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)furan-2-carboxamide
CID 111442034

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid (CID 122053923) is 5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid is CC(O)(CNc1cnc(C(=O)O)cn1)c1cccs1.
What is the InChIKey of 5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid?
The InChIKey is DZVGUTKJPDHYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-12(18,9-3-2-4-19-9)7-15-10-6-13-8(5-14-10)11(16)17/h2-6,18H,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid?
5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122053923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).