3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid

C12H15N3O3S — CID 83146201

IUPAC3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid
SMILESO=C(CC1CCSCC1)Nc1nccnc1C(=O)O
InChIInChI=1S/C12H15N3O3S/c16-9(7-8-1-5-19-6-2-8)15-11-10(12(17)18)13-3-4-14-11/h3-4,8H,1-2,5-7H2,(H,17,18)(H,14,15,16)
InChIKeyDHEZPFLSVFOKPW-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.65
Rot. Bonds4

About 3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid

3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid (PubChem CID 83146201) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid
PubChem CID83146201
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid
SMILESO=C(CC1CCSCC1)Nc1nccnc1C(=O)O
InChIInChI=1S/C12H15N3O3S/c16-9(7-8-1-5-19-6-2-8)15-11-10(12(17)18)13-3-4-14-11/h3-4,8H,1-2,5-7H2,(H,17,18)(H,14,15,16)
InChIKeyDHEZPFLSVFOKPW-UHFFFAOYSA-N
XLogP1.65
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-pyridinyl)-2-(thian-4-yl)acetamide
CID 103943582
N-(4-chloro-2-pyridinyl)-2-(thian-4-yl)acetamide
CID 115699481
N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide
CID 80709427
N-(3-chloroquinoxalin-2-yl)-2-(thian-4-yl)acetamide
CID 103769444
3-acetamidopyrazine-2-carboxylic acid
CID 10511603
N-(3,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 110857463
4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83145281
N-(3-amino-4-pyridinyl)-2-(thian-4-yl)acetamide
CID 83145658
N-(5-methyl-1,2-oxazol-3-yl)-2-(thian-4-yl)acetamide
CID 110865536
4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83144754
2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 103925741
N-(6-chloro-2-pyridinyl)-2-(thian-4-yl)acetamide
CID 115700351

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid (CID 83146201) is 3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid is O=C(CC1CCSCC1)Nc1nccnc1C(=O)O.
What is the InChIKey of 3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is DHEZPFLSVFOKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-9(7-8-1-5-19-6-2-8)15-11-10(12(17)18)13-3-4-14-11/h3-4,8H,1-2,5-7H2,(H,17,18)(H,14,15,16).
What are the key properties of 3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid?
3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(thian-4-yl)acetyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 83146201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).