[2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone

C23H23N3O2S — CID 67116681

IUPAC[2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCOc1ccc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC3C2)nc1
InChIInChI=1S/C23H23N3O2S/c1-28-18-8-9-22(24-11-18)25-12-16-14-26(15-17(16)13-25)23(27)20-6-3-2-5-19(20)21-7-4-10-29-21/h2-11,16-17H,12-15H2,1H3
InChIKeyHMKUPSOTYRPXCT-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.03
Rot. Bonds4

About [2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone

[2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 67116681) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is [2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID67116681
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name[2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCOc1ccc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC3C2)nc1
InChIInChI=1S/C23H23N3O2S/c1-28-18-8-9-22(24-11-18)25-12-16-14-26(15-17(16)13-25)23(27)20-6-3-2-5-19(20)21-7-4-10-29-21/h2-11,16-17H,12-15H2,1H3
InChIKeyHMKUPSOTYRPXCT-UHFFFAOYSA-N
XLogP4.03
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone (CID 67116681) is [2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone is COc1ccc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC3C2)nc1.
What is the InChIKey of [2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is HMKUPSOTYRPXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-28-18-8-9-22(24-11-18)25-12-16-14-26(15-17(16)13-25)23(27)20-6-3-2-5-19(20)21-7-4-10-29-21/h2-11,16-17H,12-15H2,1H3.
What are the key properties of [2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
[2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone has a molecular weight of 405.52 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 67116681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).