[(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone

C16H18N4OS — CID 97453114

IUPAC[(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
SMILESCc1cnc(N2C[C@H]3CN(C(=O)c4ccsc4)C[C@H]3C2)nc1
InChIInChI=1S/C16H18N4OS/c1-11-4-17-16(18-5-11)20-8-13-6-19(7-14(13)9-20)15(21)12-2-3-22-10-12/h2-5,10,13-14H,6-9H2,1H3/t13-,14+
InChIKeyFCQPJOKNQXFDNM-OKILXGFUSA-N
MW314.41 g/mol
LogP2.05
Rot. Bonds2

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

[(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone (PubChem CID 97453114) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is [(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
PubChem CID97453114
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name[(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
SMILESCc1cnc(N2C[C@H]3CN(C(=O)c4ccsc4)C[C@H]3C2)nc1
InChIInChI=1S/C16H18N4OS/c1-11-4-17-16(18-5-11)20-8-13-6-19(7-14(13)9-20)15(21)12-2-3-22-10-12/h2-5,10,13-14H,6-9H2,1H3/t13-,14+
InChIKeyFCQPJOKNQXFDNM-OKILXGFUSA-N
XLogP2.05
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97453113
[7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone
CID 97472794
[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839257
[(3aR,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376851
[(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,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
CID 97422892
pyridin-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 131646904
[(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97377099
(7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone
CID 110196117
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone
CID 97402600
[8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone
CID 97449449
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 175652473

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone (CID 97453114) is [(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone is Cc1cnc(N2C[C@H]3CN(C(=O)c4ccsc4)C[C@H]3C2)nc1.
What is the InChIKey of [(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
The InChIKey is FCQPJOKNQXFDNM-OKILXGFUSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11-4-17-16(18-5-11)20-8-13-6-19(7-14(13)9-20)15(21)12-2-3-22-10-12/h2-5,10,13-14H,6-9H2,1H3/t13-,14+.
What are the key properties of [(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
[(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone has a molecular weight of 314.41 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97453114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).