6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid

C13H13N3O2S — CID 66449925

IUPAC6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(NC2CCCc3sccc32)n1
InChIInChI=1S/C13H13N3O2S/c17-13(18)10-6-14-7-12(16-10)15-9-2-1-3-11-8(9)4-5-19-11/h4-7,9H,1-3H2,(H,15,16)(H,17,18)
InChIKeyQCJCCGIHZIROFX-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.73
Rot. Bonds3

About 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid

6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid (PubChem CID 66449925) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid
PubChem CID66449925
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(NC2CCCc3sccc32)n1
InChIInChI=1S/C13H13N3O2S/c17-13(18)10-6-14-7-12(16-10)15-9-2-1-3-11-8(9)4-5-19-11/h4-7,9H,1-3H2,(H,15,16)(H,17,18)
InChIKeyQCJCCGIHZIROFX-UHFFFAOYSA-N
XLogP2.73
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid
CID 114919582
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid
CID 62841761
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80825322
6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80919316
1-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrazol-3-amine
CID 62841267
1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone
CID 114468225
2-N,2-N-dimethyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 64830473
1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 103249483
2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one
CID 136975495
5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80824799
N-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)pyridine-2-carboxamide
CID 75478662
N-methyl-6-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]carbamoylamino]pyridine-2-carboxamide
CID 97309425

Frequently Asked Questions

What is the IUPAC name of 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid (CID 66449925) is 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid is O=C(O)c1cncc(NC2CCCc3sccc32)n1.
What is the InChIKey of 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid?
The InChIKey is QCJCCGIHZIROFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-13(18)10-6-14-7-12(16-10)15-9-2-1-3-11-8(9)4-5-19-11/h4-7,9H,1-3H2,(H,15,16)(H,17,18).
What are the key properties of 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid?
6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 66449925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).