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

C14H18N4O4S — CID 70708745

IUPAC[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H18N4O4S/c19-13(9-1-2-9)17-5-6-18(14(20)10-3-4-15-16-10)12-8-23(21,22)7-11(12)17/h3-4,9,11-12H,1-2,5-8H2,(H,15,16)/t11-,12+/m1/s1
InChIKeyHOPUHURJGMTLNA-NEPJUHHUSA-N
MW338.39 g/mol
LogP-0.73
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]-cyclopropylmethanone

[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone (PubChem CID 70708745) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 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]-cyclopropylmethanone.

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]-cyclopropylmethanone
PubChem CID70708745
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
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]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H18N4O4S/c19-13(9-1-2-9)17-5-6-18(14(20)10-3-4-15-16-10)12-8-23(21,22)7-11(12)17/h3-4,9,11-12H,1-2,5-8H2,(H,15,16)/t11-,12+/m1/s1
InChIKeyHOPUHURJGMTLNA-NEPJUHHUSA-N
XLogP-0.73
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-0.73
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]-cyclopropylmethanone 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]-cyclopropylmethanone?
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]-cyclopropylmethanone (CID 70708745) is [(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone.
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]-cyclopropylmethanone?
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]-cyclopropylmethanone is O=C(C1CC1)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]-cyclopropylmethanone?
The InChIKey is HOPUHURJGMTLNA-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18N4O4S/c19-13(9-1-2-9)17-5-6-18(14(20)10-3-4-15-16-10)12-8-23(21,22)7-11(12)17/h3-4,9,11-12H,1-2,5-8H2,(H,15,16)/t11-,12+/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]-cyclopropylmethanone?
[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone has a molecular weight of 338.39 g/mol, XLogP of -0.73, 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]-cyclopropylmethanone is sourced from PubChem (CID 70708745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).