3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide

C13H18N4O2S — CID 103198399

IUPAC3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide
SMILESNNC(=O)c1sccc1CN1CCCC2C(=O)NCC21
InChIInChI=1S/C13H18N4O2S/c14-16-13(19)11-8(3-5-20-11)7-17-4-1-2-9-10(17)6-15-12(9)18/h3,5,9-10H,1-2,4,6-7,14H2,(H,15,18)(H,16,19)
InChIKeyWAUMQWOPSJWMMM-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.06
Rot. Bonds3

About 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide

3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide (PubChem CID 103198399) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide
PubChem CID103198399
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide
SMILESNNC(=O)c1sccc1CN1CCCC2C(=O)NCC21
InChIInChI=1S/C13H18N4O2S/c14-16-13(19)11-8(3-5-20-11)7-17-4-1-2-9-10(17)6-15-12(9)18/h3,5,9-10H,1-2,4,6-7,14H2,(H,15,18)(H,16,19)
InChIKeyWAUMQWOPSJWMMM-UHFFFAOYSA-N
XLogP0.06
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide?
The IUPAC name of 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide (CID 103198399) is 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide?
The canonical SMILES for 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide is NNC(=O)c1sccc1CN1CCCC2C(=O)NCC21.
What is the InChIKey of 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide?
The InChIKey is WAUMQWOPSJWMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c14-16-13(19)11-8(3-5-20-11)7-17-4-1-2-9-10(17)6-15-12(9)18/h3,5,9-10H,1-2,4,6-7,14H2,(H,15,18)(H,16,19).
What are the key properties of 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide?
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide has a molecular weight of 294.38 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 103198399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).