1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone

C13H16ClN3O3S — CID 130226852

IUPAC1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone
SMILESCC1(C)O[C@@H]2[C@@H](CS[C@H]2C(=O)CNc2nccnc2Cl)O1
InChIInChI=1S/C13H16ClN3O3S/c1-13(2)19-8-6-21-10(9(8)20-13)7(18)5-17-12-11(14)15-3-4-16-12/h3-4,8-10H,5-6H2,1-2H3,(H,16,17)/t8-,9-,10+/m1/s1
InChIKeyYMIOJYXJIFGITQ-BBBLOLIVSA-N
MW329.81 g/mol
LogP1.75
Rot. Bonds4

About 1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone

1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone (PubChem CID 130226852) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone
PubChem CID130226852
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone
SMILESCC1(C)O[C@@H]2[C@@H](CS[C@H]2C(=O)CNc2nccnc2Cl)O1
InChIInChI=1S/C13H16ClN3O3S/c1-13(2)19-8-6-21-10(9(8)20-13)7(18)5-17-12-11(14)15-3-4-16-12/h3-4,8-10H,5-6H2,1-2H3,(H,16,17)/t8-,9-,10+/m1/s1
InChIKeyYMIOJYXJIFGITQ-BBBLOLIVSA-N
XLogP1.75
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone?
The IUPAC name of 1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone (CID 130226852) is 1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone.
What is the SMILES notation for 1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone?
The canonical SMILES for 1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone is CC1(C)O[C@@H]2[C@@H](CS[C@H]2C(=O)CNc2nccnc2Cl)O1.
What is the InChIKey of 1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone?
The InChIKey is YMIOJYXJIFGITQ-BBBLOLIVSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-13(2)19-8-6-21-10(9(8)20-13)7(18)5-17-12-11(14)15-3-4-16-12/h3-4,8-10H,5-6H2,1-2H3,(H,16,17)/t8-,9-,10+/m1/s1.
What are the key properties of 1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone?
1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone has a molecular weight of 329.81 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-[(3-chloropyrazin-2-yl)amino]ethanone is sourced from PubChem (CID 130226852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).