[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone

C16H22N6O3S — CID 70707848

IUPAC[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)nc2ncnn12
InChIInChI=1S/C16H22N6O3S/c1-10(2)12-6-11(19-16-17-9-18-22(12)16)15(23)21-5-4-20(3)13-7-26(24,25)8-14(13)21/h6,9-10,13-14H,4-5,7-8H2,1-3H3/t13-,14+/m1/s1
InChIKeyKFSCLHOYOHIVQF-KGLIPLIRSA-N
MW378.46 g/mol
LogP-0.20
Rot. Bonds2

About [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone

[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone (PubChem CID 70707848) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
PubChem CID70707848
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)nc2ncnn12
InChIInChI=1S/C16H22N6O3S/c1-10(2)12-6-11(19-16-17-9-18-22(12)16)15(23)21-5-4-20(3)13-7-26(24,25)8-14(13)21/h6,9-10,13-14H,4-5,7-8H2,1-3H3/t13-,14+/m1/s1
InChIKeyKFSCLHOYOHIVQF-KGLIPLIRSA-N
XLogP-0.20
TPSA100.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone?
The IUPAC name of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone (CID 70707848) is [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone?
The canonical SMILES for [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone is CC(C)c1cc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)nc2ncnn12.
What is the InChIKey of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone?
The InChIKey is KFSCLHOYOHIVQF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-10(2)12-6-11(19-16-17-9-18-22(12)16)15(23)21-5-4-20(3)13-7-26(24,25)8-14(13)21/h6,9-10,13-14H,4-5,7-8H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone?
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone has a molecular weight of 378.46 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone is sourced from PubChem (CID 70707848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).