[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone

C14H16N2OS2 — CID 102679789

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone
SMILESO=C(c1cc2sccc2s1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H16N2OS2/c17-14(13-6-12-11(19-13)3-5-18-12)16-7-9-2-1-4-15-10(9)8-16/h3,5-6,9-10,15H,1-2,4,7-8H2/t9-,10+/m0/s1
InChIKeyUUXXOIMUBCUYLK-VHSXEESVSA-N
MW292.43 g/mol
LogP2.79
Rot. Bonds1

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone (PubChem CID 102679789) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone
PubChem CID102679789
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone
SMILESO=C(c1cc2sccc2s1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H16N2OS2/c17-14(13-6-12-11(19-13)3-5-18-12)16-7-9-2-1-4-15-10(9)8-16/h3,5-6,9-10,15H,1-2,4,7-8H2/t9-,10+/m0/s1
InChIKeyUUXXOIMUBCUYLK-VHSXEESVSA-N
XLogP2.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone with MolForge

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Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
CID 102679792
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 102679677
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,5-dibromophenyl)methanone
CID 107973654
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3,5-dichlorophenyl)methanone
CID 102680250
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-chlorophenyl)methanone
CID 102679580
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,4-dihydroxyphenyl)methanone
CID 102680487
[4-(piperidin-3-ylmethyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 119932473
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone
CID 102679989
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 70715204
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
CID 102680344
[4-(bromomethyl)piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 80740068

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone (CID 102679789) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone is O=C(c1cc2sccc2s1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The InChIKey is UUXXOIMUBCUYLK-VHSXEESVSA-N. The full InChI is InChI=1S/C14H16N2OS2/c17-14(13-6-12-11(19-13)3-5-18-12)16-7-9-2-1-4-15-10(9)8-16/h3,5-6,9-10,15H,1-2,4,7-8H2/t9-,10+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone has a molecular weight of 292.43 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone is sourced from PubChem (CID 102679789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).