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

C15H23N5O5S — CID 70744408

IUPAC1-[(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
SMILESCOCC(=O)N1CCN(C(=O)CCCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H23N5O5S/c1-25-7-15(22)20-6-5-19(12-8-26(23,24)9-13(12)20)14(21)3-2-4-18-11-16-10-17-18/h10-13H,2-9H2,1H3/t12-,13+/m0/s1
InChIKeyOTEZFIHSNSBKTR-QWHCGFSZSA-N
MW385.45 g/mol
LogP-1.46
Rot. Bonds6

About 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

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 (PubChem CID 70744408) has the molecular formula C15H23N5O5S and a molecular weight of 385.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID70744408
Molecular FormulaC15H23N5O5S
Molecular Weight385.45 g/mol
Exact Mass385.14
IUPAC Name1-[(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
SMILESCOCC(=O)N1CCN(C(=O)CCCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H23N5O5S/c1-25-7-15(22)20-6-5-19(12-8-26(23,24)9-13(12)20)14(21)3-2-4-18-11-16-10-17-18/h10-13H,2-9H2,1H3/t12-,13+/m0/s1
InChIKeyOTEZFIHSNSBKTR-QWHCGFSZSA-N
XLogP-1.46
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(4aR*,7aS*)-1-propionyl-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70708860
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
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70739091
(4aR*,7aS*)-1-(methoxyacetyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70740122
(4aS*,7aR*)-1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72861981
(4aS*,7aR*)-1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72919684
(4aS*,7aR*)-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72932222
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
(4aR*,7aS*)-1-(methoxyacetyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133111684
1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 133125913
[(4aR*,7aS*)-6,6-dioxido-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid
CID 133130225
1-[1-[(2,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 156605148

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N1CCN(C(=O)CCCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is OTEZFIHSNSBKTR-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H23N5O5S/c1-25-7-15(22)20-6-5-19(12-8-26(23,24)9-13(12)20)14(21)3-2-4-18-11-16-10-17-18/h10-13H,2-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 385.45 g/mol, XLogP of -1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70744408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).