1-[(4aS,7aR)-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

C15H24N6O3S — CID 133113538

IUPAC1-[(4aS,7aR)-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
SMILESCC(C)=CCN1CCN(C(=O)Cn2nnnc2C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H24N6O3S/c1-11(2)4-5-19-6-7-20(14-10-25(23,24)9-13(14)19)15(22)8-21-12(3)16-17-18-21/h4,13-14H,5-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyRZFXPERKANAEAD-UONOGXRCSA-N
MW368.46 g/mol
LogP-0.74
Rot. Bonds4

About 1-[(4aS,7aR)-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

1-[(4aS,7aR)-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 (PubChem CID 133113538) has the molecular formula C15H24N6O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(4aS,7aR)-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.

Molecular Properties

Compound Name1-[(4aS,7aR)-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
PubChem CID133113538
Molecular FormulaC15H24N6O3S
Molecular Weight368.46 g/mol
Exact Mass368.16
IUPAC Name1-[(4aS,7aR)-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
SMILESCC(C)=CCN1CCN(C(=O)Cn2nnnc2C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H24N6O3S/c1-11(2)4-5-19-6-7-20(14-10-25(23,24)9-13(14)19)15(22)8-21-12(3)16-17-18-21/h4,13-14H,5-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyRZFXPERKANAEAD-UONOGXRCSA-N
XLogP-0.74
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4aS,7aR)-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 with MolForge

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Related Compounds

N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide
CID 45247401
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[4-(1H-tetrazol-1-yl)butanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70727620
(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
(4aS*,7aR*)-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72838057
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-[(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-[(4aS,7aR)-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?
The IUPAC name of 1-[(4aS,7aR)-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 133113538) is 1-[(4aS,7aR)-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.
What is the SMILES notation for 1-[(4aS,7aR)-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?
The canonical SMILES for 1-[(4aS,7aR)-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 is CC(C)=CCN1CCN(C(=O)Cn2nnnc2C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-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?
The InChIKey is RZFXPERKANAEAD-UONOGXRCSA-N. The full InChI is InChI=1S/C15H24N6O3S/c1-11(2)4-5-19-6-7-20(14-10-25(23,24)9-13(14)19)15(22)8-21-12(3)16-17-18-21/h4,13-14H,5-10H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-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?
1-[(4aS,7aR)-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 has a molecular weight of 368.46 g/mol, XLogP of -0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-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 is sourced from PubChem (CID 133113538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).