2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid

C20H17N3O4S2 — CID 56592193

IUPAC2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4sccc4C(=O)O)c3n2)cc1
InChIInChI=1S/C20H17N3O4S2/c1-11(2)29(26,27)13-5-3-12(4-6-13)16-10-22-19-17(23-16)15(9-21-19)18-14(20(24)25)7-8-28-18/h3-11H,1-2H3,(H,21,22)(H,24,25)
InChIKeyJECNIICKACRLTO-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.23
Rot. Bonds5

About 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid

2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid (PubChem CID 56592193) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid
PubChem CID56592193
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Name2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4sccc4C(=O)O)c3n2)cc1
InChIInChI=1S/C20H17N3O4S2/c1-11(2)29(26,27)13-5-3-12(4-6-13)16-10-22-19-17(23-16)15(9-21-19)18-14(20(24)25)7-8-28-18/h3-11H,1-2H3,(H,21,22)(H,24,25)
InChIKeyJECNIICKACRLTO-UHFFFAOYSA-N
XLogP4.23
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid (CID 56592193) is 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4sccc4C(=O)O)c3n2)cc1.
What is the InChIKey of 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid?
The InChIKey is JECNIICKACRLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-11(2)29(26,27)13-5-3-12(4-6-13)16-10-22-19-17(23-16)15(9-21-19)18-14(20(24)25)7-8-28-18/h3-11H,1-2H3,(H,21,22)(H,24,25).
What are the key properties of 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid?
2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid has a molecular weight of 427.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 56592193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).