1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone

C12H19N7O5S — CID 133127832

IUPAC1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone
SMILESCOCC(=O)N1CCN(C(=O)Cn2nnnc2N)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H19N7O5S/c1-24-5-11(21)18-3-2-17(8-6-25(22,23)7-9(8)18)10(20)4-19-12(13)14-15-16-19/h8-9H,2-7H2,1H3,(H2,13,14,16)/t8-,9+/m1/s1
InChIKeyFAUBUDOWVPKQFN-BDAKNGLRSA-N
MW373.40 g/mol
LogP-3.26
Rot. Bonds4

About 1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone

1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone (PubChem CID 133127832) has the molecular formula C12H19N7O5S and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone
PubChem CID133127832
Molecular FormulaC12H19N7O5S
Molecular Weight373.40 g/mol
Exact Mass373.12
IUPAC Name1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone
SMILESCOCC(=O)N1CCN(C(=O)Cn2nnnc2N)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H19N7O5S/c1-24-5-11(21)18-3-2-17(8-6-25(22,23)7-9(8)18)10(20)4-19-12(13)14-15-16-19/h8-9H,2-7H2,1H3,(H2,13,14,16)/t8-,9+/m1/s1
InChIKeyFAUBUDOWVPKQFN-BDAKNGLRSA-N
XLogP-3.26
TPSA153.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 5-3.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone with MolForge

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Related Compounds

(4aR*,7aS*)-1-(methoxyacetyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70740122
1-{2-[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-1H-tetrazol-5-amine
CID 74248169
1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 133110290

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone?
The IUPAC name of 1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone (CID 133127832) is 1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone is COCC(=O)N1CCN(C(=O)Cn2nnnc2N)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone?
The InChIKey is FAUBUDOWVPKQFN-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19N7O5S/c1-24-5-11(21)18-3-2-17(8-6-25(22,23)7-9(8)18)10(20)4-19-12(13)14-15-16-19/h8-9H,2-7H2,1H3,(H2,13,14,16)/t8-,9+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone?
1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone has a molecular weight of 373.40 g/mol, XLogP of -3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(5-aminotetrazol-1-yl)ethanone is sourced from PubChem (CID 133127832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).