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

C16H23N5O4S — CID 70739091

IUPAC1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(C1CC1)N1CCN(C(=O)CCCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H23N5O4S/c22-15(2-1-5-19-11-17-10-18-19)20-6-7-21(16(23)12-3-4-12)14-9-26(24,25)8-13(14)20/h10-14H,1-9H2/t13-,14+/m0/s1
InChIKeyIVGDIZBCEGGHQK-UONOGXRCSA-N
MW381.46 g/mol
LogP-0.70
Rot. Bonds5

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

1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 70739091) has the molecular formula C16H23N5O4S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID70739091
Molecular FormulaC16H23N5O4S
Molecular Weight381.46 g/mol
Exact Mass381.15
IUPAC Name1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(C1CC1)N1CCN(C(=O)CCCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H23N5O4S/c22-15(2-1-5-19-11-17-10-18-19)20-6-7-21(16(23)12-3-4-12)14-9-26(24,25)8-13(14)20/h10-14H,1-9H2/t13-,14+/m0/s1
InChIKeyIVGDIZBCEGGHQK-UONOGXRCSA-N
XLogP-0.70
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-Cyclopentylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 53626825
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[3-(1H-tetrazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70704976
(4aR*,7aS*)-1-propionyl-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70708860
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70719957
2-[(4aR,7aS)-6,6-dioxo-4-[4-(1,2,4-triazol-1-yl)butanoyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid
CID 70724761
1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70744408
(4aR*,7aS*)-1-isobutyl-4-[3-(1H-tetrazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70785406
2-(2-Methylpropylsulfonyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143046
3-(2-Methylpropylsulfonyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72143049
2-(1,1-Dioxothiolan-3-yl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72145607
(1,1-Dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 72145715
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72844597

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 70739091) is 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(C1CC1)N1CCN(C(=O)CCCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is IVGDIZBCEGGHQK-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23N5O4S/c22-15(2-1-5-19-11-17-10-18-19)20-6-7-21(16(23)12-3-4-12)14-9-26(24,25)8-13(14)20/h10-14H,1-9H2/t13-,14+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 381.46 g/mol, XLogP of -0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 70739091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).