[(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone

C16H22N4O4S — CID 70708730

IUPAC[(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone
SMILESCn1nccc1C(=O)N1CCN(C(=O)C2CCC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H22N4O4S/c1-18-12(5-6-17-18)16(22)20-8-7-19(15(21)11-3-2-4-11)13-9-25(23,24)10-14(13)20/h5-6,11,13-14H,2-4,7-10H2,1H3/t13-,14+/m1/s1
InChIKeyLCPKWKCDPKOIKJ-KGLIPLIRSA-N
MW366.44 g/mol
LogP-0.33
Rot. Bonds2

About [(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone

[(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone (PubChem CID 70708730) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is [(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone
PubChem CID70708730
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name[(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone
SMILESCn1nccc1C(=O)N1CCN(C(=O)C2CCC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H22N4O4S/c1-18-12(5-6-17-18)16(22)20-8-7-19(15(21)11-3-2-4-11)13-9-25(23,24)10-14(13)20/h5-6,11,13-14H,2-4,7-10H2,1H3/t13-,14+/m1/s1
InChIKeyLCPKWKCDPKOIKJ-KGLIPLIRSA-N
XLogP-0.33
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone?
The IUPAC name of [(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone (CID 70708730) is [(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone is Cn1nccc1C(=O)N1CCN(C(=O)C2CCC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone?
The InChIKey is LCPKWKCDPKOIKJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-18-12(5-6-17-18)16(22)20-8-7-19(15(21)11-3-2-4-11)13-9-25(23,24)10-14(13)20/h5-6,11,13-14H,2-4,7-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone?
[(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone has a molecular weight of 366.44 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 70708730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).