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

C18H28N4O3S — CID 70726808

IUPAC[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-propylpyrazol-3-yl)methanone
SMILESCCCn1nccc1C(=O)N1CCN(CC=C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H28N4O3S/c1-4-8-22-15(5-7-19-22)18(23)21-11-10-20(9-6-14(2)3)16-12-26(24,25)13-17(16)21/h5-7,16-17H,4,8-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyITVZPVSUHSQCRL-SJORKVTESA-N
MW380.51 g/mol
LogP1.18
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]-(2-propylpyrazol-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]-(2-propylpyrazol-3-yl)methanone (PubChem CID 70726808) 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]-(2-propylpyrazol-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]-(2-propylpyrazol-3-yl)methanone
PubChem CID70726808
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]-(2-propylpyrazol-3-yl)methanone
SMILESCCCn1nccc1C(=O)N1CCN(CC=C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H28N4O3S/c1-4-8-22-15(5-7-19-22)18(23)21-11-10-20(9-6-14(2)3)16-12-26(24,25)13-17(16)21/h5-7,16-17H,4,8-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyITVZPVSUHSQCRL-SJORKVTESA-N
XLogP1.18
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-(2-propylpyrazol-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]-(2-propylpyrazol-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]-(2-propylpyrazol-3-yl)methanone (CID 70726808) is [(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-propylpyrazol-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]-(2-propylpyrazol-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]-(2-propylpyrazol-3-yl)methanone is CCCn1nccc1C(=O)N1CCN(CC=C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
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]-(2-propylpyrazol-3-yl)methanone?
The InChIKey is ITVZPVSUHSQCRL-SJORKVTESA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-4-8-22-15(5-7-19-22)18(23)21-11-10-20(9-6-14(2)3)16-12-26(24,25)13-17(16)21/h5-7,16-17H,4,8-13H2,1-3H3/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]-(2-propylpyrazol-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]-(2-propylpyrazol-3-yl)methanone has a molecular weight of 380.51 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(2-propylpyrazol-3-yl)methanone is sourced from PubChem (CID 70726808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).