1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C23H26N4OS — CID 59540650

IUPAC1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4C[C@H]5CSC[C@H]5C4)c3)nc12
InChIInChI=1S/C23H26N4OS/c1-23(2,3)21(28)18-8-24-22-20(18)26-19(9-25-22)14-5-4-6-17(7-14)27-10-15-12-29-13-16(15)11-27/h4-9,15-16H,10-13H2,1-3H3,(H,24,25)/t15-,16+
InChIKeyDTHXLYLRVWAODN-IYBDPMFKSA-N
MW406.56 g/mol
LogP4.65
Rot. Bonds3

About 1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540650) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540650
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4C[C@H]5CSC[C@H]5C4)c3)nc12
InChIInChI=1S/C23H26N4OS/c1-23(2,3)21(28)18-8-24-22-20(18)26-19(9-25-22)14-5-4-6-17(7-14)27-10-15-12-29-13-16(15)11-27/h4-9,15-16H,10-13H2,1-3H3,(H,24,25)/t15-,16+
InChIKeyDTHXLYLRVWAODN-IYBDPMFKSA-N
XLogP4.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540650) is 1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4C[C@H]5CSC[C@H]5C4)c3)nc12.
What is the InChIKey of 1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DTHXLYLRVWAODN-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-23(2,3)21(28)18-8-24-22-20(18)26-19(9-25-22)14-5-4-6-17(7-14)27-10-15-12-29-13-16(15)11-27/h4-9,15-16H,10-13H2,1-3H3,(H,24,25)/t15-,16+.
What are the key properties of 1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 406.56 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).