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

C23H24N4OS — CID 122180330

IUPAC[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccs4)C[C@H]3C2)n1
InChIInChI=1S/C23H24N4OS/c1-15-10-16(2)25-23(24-15)27-13-17-11-26(12-18(17)14-27)22(28)20-7-4-3-6-19(20)21-8-5-9-29-21/h3-10,17-18H,11-14H2,1-2H3/t17-,18+
InChIKeyLZTSTMNHWRCGAK-HDICACEKSA-N
MW404.54 g/mol
LogP4.03
Rot. Bonds3

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

[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 122180330) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is [(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID122180330
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccs4)C[C@H]3C2)n1
InChIInChI=1S/C23H24N4OS/c1-15-10-16(2)25-23(24-15)27-13-17-11-26(12-18(17)14-27)22(28)20-7-4-3-6-19(20)21-8-5-9-29-21/h3-10,17-18H,11-14H2,1-2H3/t17-,18+
InChIKeyLZTSTMNHWRCGAK-HDICACEKSA-N
XLogP4.03
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone (CID 122180330) is [(3aS,6aR)-2-(4,6-dimethylpyrimidin-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 [(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone is Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccs4)C[C@H]3C2)n1.
What is the InChIKey of [(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is LZTSTMNHWRCGAK-HDICACEKSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-15-10-16(2)25-23(24-15)27-13-17-11-26(12-18(17)14-27)22(28)20-7-4-3-6-19(20)21-8-5-9-29-21/h3-10,17-18H,11-14H2,1-2H3/t17-,18+.
What are the key properties of [(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
[(3aS,6aR)-2-(4,6-dimethylpyrimidin-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 404.54 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-(4,6-dimethylpyrimidin-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 122180330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).