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

C25H22N4O2S — CID 67116580

IUPAC[2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1CC2CN(c3nccc(-c4ccco4)n3)CC2C1
InChIInChI=1S/C25H22N4O2S/c30-24(20-6-2-1-5-19(20)23-8-4-12-32-23)28-13-17-15-29(16-18(17)14-28)25-26-10-9-21(27-25)22-7-3-11-31-22/h1-12,17-18H,13-16H2
InChIKeyIISHSSCFQHRLGX-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.67
Rot. Bonds4

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

[2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 67116580) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID67116580
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name[2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1CC2CN(c3nccc(-c4ccco4)n3)CC2C1
InChIInChI=1S/C25H22N4O2S/c30-24(20-6-2-1-5-19(20)23-8-4-12-32-23)28-13-17-15-29(16-18(17)14-28)25-26-10-9-21(27-25)22-7-3-11-31-22/h1-12,17-18H,13-16H2
InChIKeyIISHSSCFQHRLGX-UHFFFAOYSA-N
XLogP4.67
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone (CID 67116580) is [2-[4-(furan-2-yl)pyrimidin-2-yl]-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-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone is O=C(c1ccccc1-c1cccs1)N1CC2CN(c3nccc(-c4ccco4)n3)CC2C1.
What is the InChIKey of [2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is IISHSSCFQHRLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c30-24(20-6-2-1-5-19(20)23-8-4-12-32-23)28-13-17-15-29(16-18(17)14-28)25-26-10-9-21(27-25)22-7-3-11-31-22/h1-12,17-18H,13-16H2.
What are the key properties of [2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
[2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone has a molecular weight of 442.54 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(furan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 67116580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).