[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone

C17H19N3OS — CID 131646546

IUPAC[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC2CN(Cc3cccnc3)CC2C1
InChIInChI=1S/C17H19N3OS/c21-17(16-4-2-6-22-16)20-11-14-9-19(10-15(14)12-20)8-13-3-1-5-18-7-13/h1-7,14-15H,8-12H2
InChIKeyZIPALYZFYJXZID-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.35
Rot. Bonds3

About [2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone

[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone (PubChem CID 131646546) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is [2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
PubChem CID131646546
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC2CN(Cc3cccnc3)CC2C1
InChIInChI=1S/C17H19N3OS/c21-17(16-4-2-6-22-16)20-11-14-9-19(10-15(14)12-20)8-13-3-1-5-18-7-13/h1-7,14-15H,8-12H2
InChIKeyZIPALYZFYJXZID-UHFFFAOYSA-N
XLogP2.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376850
[(3aR,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376851
[(3aR,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
CID 97376848
[(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97453141
[(3aS,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97376926
[(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97376927
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
[4-(pyridin-3-ylmethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 136519932
[4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
CID 97372226
[3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 72938457
N-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 84528908

Frequently Asked Questions

What is the IUPAC name of [2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone (CID 131646546) is [2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC2CN(Cc3cccnc3)CC2C1.
What is the InChIKey of [2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone?
The InChIKey is ZIPALYZFYJXZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-17(16-4-2-6-22-16)20-11-14-9-19(10-15(14)12-20)8-13-3-1-5-18-7-13/h1-7,14-15H,8-12H2.
What are the key properties of [2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone?
[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone has a molecular weight of 313.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 131646546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).