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

C20H19N3O4S2 — CID 158393543

IUPACmolecular hydrogen;2-[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.[H][H]
InChIInChI=1S/C20H17N3O4S2.H2/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);1H
InChIKeyGXGMZKIZLAUETD-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.48
Rot. Bonds5

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

molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid (PubChem CID 158393543) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Namemolecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid
PubChem CID158393543
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Namemolecular hydrogen;2-[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.[H][H]
InChIInChI=1S/C20H17N3O4S2.H2/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);1H
InChIKeyGXGMZKIZLAUETD-UHFFFAOYSA-N
XLogP4.48
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid?
The IUPAC name of molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid (CID 158393543) is molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid?
The canonical SMILES for molecular hydrogen;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.[H][H].
What is the InChIKey of molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid?
The InChIKey is GXGMZKIZLAUETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2.H2/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);1H.
What are the key properties of molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid?
molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 158393543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).