4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one

C8H12NOS- — CID 59791699

IUPAC4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one
SMILES[CH2-]N1CCCC2SCC(=O)C21
InChIInChI=1S/C8H12NOS/c1-9-4-2-3-7-8(9)6(10)5-11-7/h7-8H,1-5H2/q-1
InChIKeyHIDCFUPQFYGDEX-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.93
Rot. Bonds

About 4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one

4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one (PubChem CID 59791699) has the molecular formula C8H12NOS- and a molecular weight of 170.26 g/mol. Its IUPAC name is 4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one.

Molecular Properties

Compound Name4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one
PubChem CID59791699
Molecular FormulaC8H12NOS-
Molecular Weight170.26 g/mol
Exact Mass170.06
IUPAC Name4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one
SMILES[CH2-]N1CCCC2SCC(=O)C21
InChIInChI=1S/C8H12NOS/c1-9-4-2-3-7-8(9)6(10)5-11-7/h7-8H,1-5H2/q-1
InChIKeyHIDCFUPQFYGDEX-UHFFFAOYSA-N
XLogP0.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3,4,4a,7a-tetrahydrothieno[3,2-c]pyridazin-2-id-7-one
CID 59791655
(3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione
CID 131859624
1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one
CID 59791736
2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one
CID 6424605
1-methanidyl-2-propan-2-ylpyrrolidine
CID 72524813
2-(1-ethylpyrrolidin-2-yl)cyclopentan-1-one
CID 79543714
(3R,7aS)-3-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-1-one
CID 14333308
3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one
CID 130374787
(8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione
CID 70585843
(4aR)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one
CID 70450462
(4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one
CID 70449555
2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one
CID 177395484

Frequently Asked Questions

What is the IUPAC name of 4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one?
The IUPAC name of 4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one (CID 59791699) is 4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one.
What is the SMILES notation for 4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one?
The canonical SMILES for 4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one is [CH2-]N1CCCC2SCC(=O)C21.
What is the InChIKey of 4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one?
The InChIKey is HIDCFUPQFYGDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NOS/c1-9-4-2-3-7-8(9)6(10)5-11-7/h7-8H,1-5H2/q-1.
What are the key properties of 4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one?
4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one has a molecular weight of 170.26 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanidyl-5,6,7,7a-tetrahydro-3aH-thieno[3,2-b]pyridin-3-one is sourced from PubChem (CID 59791699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).