3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

C19H20N4O2S — CID 87522270

IUPAC3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1c[nH]c2ncc(-c3ccc(C(=O)N4CCC4)s3)nc12
InChIInChI=1S/C19H20N4O2S/c1-19(2,11-24)8-12-9-20-17-16(12)22-13(10-21-17)14-4-5-15(26-14)18(25)23-6-3-7-23/h4-5,9-11H,3,6-8H2,1-2H3,(H,20,21)
InChIKeyUTKWYDHIUBQUAD-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.30
Rot. Bonds5

About 3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (PubChem CID 87522270) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
PubChem CID87522270
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1c[nH]c2ncc(-c3ccc(C(=O)N4CCC4)s3)nc12
InChIInChI=1S/C19H20N4O2S/c1-19(2,11-24)8-12-9-20-17-16(12)22-13(10-21-17)14-4-5-15(26-14)18(25)23-6-3-7-23/h4-5,9-11H,3,6-8H2,1-2H3,(H,20,21)
InChIKeyUTKWYDHIUBQUAD-UHFFFAOYSA-N
XLogP3.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (CID 87522270) is 3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is CC(C)(C=O)Cc1c[nH]c2ncc(-c3ccc(C(=O)N4CCC4)s3)nc12.
What is the InChIKey of 3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The InChIKey is UTKWYDHIUBQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-19(2,11-24)8-12-9-20-17-16(12)22-13(10-21-17)14-4-5-15(26-14)18(25)23-6-3-7-23/h4-5,9-11H,3,6-8H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal has a molecular weight of 368.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 87522270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).