[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone

C17H28N4O3S — CID 70753004

IUPAC[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
SMILESCCn1nc(CC(C)C)cc1C(=O)N1CCN(C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H28N4O3S/c1-5-21-14(9-13(18-21)8-12(2)3)17(22)20-7-6-19(4)15-10-25(23,24)11-16(15)20/h9,12,15-16H,5-8,10-11H2,1-4H3/t15-,16+/m1/s1
InChIKeyNXPDWQOUUQFWIO-CVEARBPZSA-N
MW368.50 g/mol
LogP0.65
Rot. Bonds4

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

[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (PubChem CID 70753004) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 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]-[1-ethyl-3-(2-methylpropyl)pyrazol-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]-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
PubChem CID70753004
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
SMILESCCn1nc(CC(C)C)cc1C(=O)N1CCN(C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H28N4O3S/c1-5-21-14(9-13(18-21)8-12(2)3)17(22)20-7-6-19(4)15-10-25(23,24)11-16(15)20/h9,12,15-16H,5-8,10-11H2,1-4H3/t15-,16+/m1/s1
InChIKeyNXPDWQOUUQFWIO-CVEARBPZSA-N
XLogP0.65
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-ethyl-3-(2-methylpropyl)pyrazol-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]-[1-ethyl-3-(2-methylpropyl)pyrazol-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]-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (CID 70753004) is [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-ethyl-3-(2-methylpropyl)pyrazol-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]-[1-ethyl-3-(2-methylpropyl)pyrazol-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]-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is CCn1nc(CC(C)C)cc1C(=O)N1CCN(C)[C@@H]2CS(=O)(=O)C[C@@H]21.
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]-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The InChIKey is NXPDWQOUUQFWIO-CVEARBPZSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-5-21-14(9-13(18-21)8-12(2)3)17(22)20-7-6-19(4)15-10-25(23,24)11-16(15)20/h9,12,15-16H,5-8,10-11H2,1-4H3/t15-,16+/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]-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone has a molecular weight of 368.50 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 70753004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).