[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone

C18H28N4O3S — CID 70773483

IUPAC[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCN(CC=C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C18H28N4O3S/c1-4-5-14-10-15(20-19-14)18(23)22-9-8-21(7-6-13(2)3)16-11-26(24,25)12-17(16)22/h6,10,16-17H,4-5,7-9,11-12H2,1-3H3,(H,19,20)/t16-,17+/m1/s1
InChIKeyCGKOSDXOWTZMCU-SJORKVTESA-N
MW380.51 g/mol
LogP1.25
Rot. Bonds5

About [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone

[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone (PubChem CID 70773483) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
PubChem CID70773483
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCN(CC=C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C18H28N4O3S/c1-4-5-14-10-15(20-19-14)18(23)22-9-8-21(7-6-13(2)3)16-11-26(24,25)12-17(16)22/h6,10,16-17H,4-5,7-9,11-12H2,1-3H3,(H,19,20)/t16-,17+/m1/s1
InChIKeyCGKOSDXOWTZMCU-SJORKVTESA-N
XLogP1.25
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone (CID 70773483) is [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone is CCCc1cc(C(=O)N2CCN(CC=C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1.
What is the InChIKey of [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The InChIKey is CGKOSDXOWTZMCU-SJORKVTESA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-4-5-14-10-15(20-19-14)18(23)22-9-8-21(7-6-13(2)3)16-11-26(24,25)12-17(16)22/h6,10,16-17H,4-5,7-9,11-12H2,1-3H3,(H,19,20)/t16-,17+/m1/s1.
What are the key properties of [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone has a molecular weight of 380.51 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 70773483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).