2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde

C11H13N3O2S — CID 82375718

IUPAC2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde
SMILESO=Cc1[nH]cc2c1NC(=O)C1(CCSCC1)N2
InChIInChI=1S/C11H13N3O2S/c15-6-8-9-7(5-12-8)14-11(10(16)13-9)1-3-17-4-2-11/h5-6,12,14H,1-4H2,(H,13,16)
InChIKeyYDYWXBMOKFNDCT-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.46
Rot. Bonds1

About 2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde

2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde (PubChem CID 82375718) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde.

Molecular Properties

Compound Name2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde
PubChem CID82375718
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde
SMILESO=Cc1[nH]cc2c1NC(=O)C1(CCSCC1)N2
InChIInChI=1S/C11H13N3O2S/c15-6-8-9-7(5-12-8)14-11(10(16)13-9)1-3-17-4-2-11/h5-6,12,14H,1-4H2,(H,13,16)
InChIKeyYDYWXBMOKFNDCT-UHFFFAOYSA-N
XLogP1.46
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-one
CID 84697857
6-methyl-2-oxospiro[1,4-dihydropyrrolo[3,4-b]pyrazine-3,1'-cyclohexane]-7-carbaldehyde
CID 82375769
7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4868343
2-oxospiro[1,4-dihydrofuro[3,4-b]pyrazine-3,4'-oxane]-7-carbaldehyde
CID 82375658
spiro[4,5-dihydro-1H-pyrrolo[2,3-b]pyrazine-2,1'-cyclopropane]-3-one
CID 82375732
2-oxospiro[1,4-dihydrothieno[3,4-b]pyrazine-3,1'-cyclopentane]-7-carboxylic acid
CID 82376398
spiro[1,4-dihydrofuro[2,3-b]pyrazine-2,1'-cyclopropane]-3-one
CID 82375673
8-chlorospiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-one
CID 104839626
spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-one
CID 12886753
5,10-diazadispiro[2.2.26.23]decane-4,9-dione
CID 67427050
7-chlorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-one
CID 79295398
spiro[1,4-dihydrothieno[2,3-b]pyrazine-2,4'-piperidine]-3-one
CID 96590760

Frequently Asked Questions

What is the IUPAC name of 2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde?
The IUPAC name of 2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde (CID 82375718) is 2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde.
What is the SMILES notation for 2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde?
The canonical SMILES for 2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde is O=Cc1[nH]cc2c1NC(=O)C1(CCSCC1)N2.
What is the InChIKey of 2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde?
The InChIKey is YDYWXBMOKFNDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c15-6-8-9-7(5-12-8)14-11(10(16)13-9)1-3-17-4-2-11/h5-6,12,14H,1-4H2,(H,13,16).
What are the key properties of 2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde?
2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde has a molecular weight of 251.31 g/mol, XLogP of 1.46, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxospiro[4,6-dihydro-1H-pyrrolo[3,4-b]pyrazine-3,4'-thiane]-7-carbaldehyde is sourced from PubChem (CID 82375718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).