1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

C17H26N4O4S — CID 70740409

IUPAC1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCc1cnn(CCC(=O)N2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C17H26N4O4S/c1-12(2)17(23)21-7-6-20(14-10-26(24,25)11-15(14)21)16(22)4-5-19-9-13(3)8-18-19/h8-9,12,14-15H,4-7,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyRYXUPQWMMADRHN-LSDHHAIUSA-N
MW382.49 g/mol
LogP0.07
Rot. Bonds4

About 1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (PubChem CID 70740409) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
PubChem CID70740409
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCc1cnn(CCC(=O)N2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C17H26N4O4S/c1-12(2)17(23)21-7-6-20(14-10-26(24,25)11-15(14)21)16(22)4-5-19-9-13(3)8-18-19/h8-9,12,14-15H,4-7,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyRYXUPQWMMADRHN-LSDHHAIUSA-N
XLogP0.07
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (CID 70740409) is 1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is Cc1cnn(CCC(=O)N2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of 1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The InChIKey is RYXUPQWMMADRHN-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-12(2)17(23)21-7-6-20(14-10-26(24,25)11-15(14)21)16(22)4-5-19-9-13(3)8-18-19/h8-9,12,14-15H,4-7,10-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one has a molecular weight of 382.49 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 70740409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).