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

C16H26N6O3S — CID 70727620

IUPAC1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one
SMILESCC(C)=CCN1CCN(C(=O)CCCn2cnnn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H26N6O3S/c1-13(2)5-7-20-8-9-22(15-11-26(24,25)10-14(15)20)16(23)4-3-6-21-12-17-18-19-21/h5,12,14-15H,3-4,6-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyWLXJRJBAMSBIHX-CABCVRRESA-N
MW382.49 g/mol
LogP-0.27
Rot. Bonds6

About 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one

1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one (PubChem CID 70727620) has the molecular formula C16H26N6O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one
PubChem CID70727620
Molecular FormulaC16H26N6O3S
Molecular Weight382.49 g/mol
Exact Mass382.18
IUPAC Name1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one
SMILESCC(C)=CCN1CCN(C(=O)CCCn2cnnn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H26N6O3S/c1-13(2)5-7-20-8-9-22(15-11-26(24,25)10-14(15)20)16(23)4-3-6-21-12-17-18-19-21/h5,12,14-15H,3-4,6-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyWLXJRJBAMSBIHX-CABCVRRESA-N
XLogP-0.27
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one with MolForge

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Related Compounds

(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70724840
(4aR*,7aS*)-1-isobutyl-4-[3-(1H-tetrazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70785406
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(1H-tetrazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70787770
1-[(4Ar,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(5-methyltetrazol-1-yl)ethanone
CID 72928276
1-[1-(3-Methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 77902826
(4aR*,7aS*)-1-(3-methylbut-2-en-1-yl)-4-[(5-methyl-1H-tetrazol-1-yl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133113538
1-[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one
CID 133123780
1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one
CID 133124500
1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one
CID 133132924

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one?
The IUPAC name of 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one (CID 70727620) is 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one is CC(C)=CCN1CCN(C(=O)CCCn2cnnn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one?
The InChIKey is WLXJRJBAMSBIHX-CABCVRRESA-N. The full InChI is InChI=1S/C16H26N6O3S/c1-13(2)5-7-20-8-9-22(15-11-26(24,25)10-14(15)20)16(23)4-3-6-21-12-17-18-19-21/h5,12,14-15H,3-4,6-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one?
1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one has a molecular weight of 382.49 g/mol, XLogP of -0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-(tetrazol-1-yl)butan-1-one is sourced from PubChem (CID 70727620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).