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

C15H20N4O4S — CID 70768589

IUPAC[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H20N4O4S/c20-14(10-2-1-3-10)18-6-7-19(15(21)11-4-5-16-17-11)13-9-24(22,23)8-12(13)18/h4-5,10,12-13H,1-3,6-9H2,(H,16,17)/t12-,13+/m1/s1
InChIKeyFDNKEVRDSGQONQ-OLZOCXBDSA-N
MW352.42 g/mol
LogP-0.34
Rot. Bonds2

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

[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone (PubChem CID 70768589) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is [(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone
PubChem CID70768589
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H20N4O4S/c20-14(10-2-1-3-10)18-6-7-19(15(21)11-4-5-16-17-11)13-9-24(22,23)8-12(13)18/h4-5,10,12-13H,1-3,6-9H2,(H,16,17)/t12-,13+/m1/s1
InChIKeyFDNKEVRDSGQONQ-OLZOCXBDSA-N
XLogP-0.34
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-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)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone?
The IUPAC name of [(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone (CID 70768589) is [(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone?
The InChIKey is FDNKEVRDSGQONQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20N4O4S/c20-14(10-2-1-3-10)18-6-7-19(15(21)11-4-5-16-17-11)13-9-24(22,23)8-12(13)18/h4-5,10,12-13H,1-3,6-9H2,(H,16,17)/t12-,13+/m1/s1.
What are the key properties of [(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone?
[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone has a molecular weight of 352.42 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 70768589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).