1-[(4aS,7aR)-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

C14H21N5O5S — CID 70740122

IUPAC1-[(4aS,7aR)-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
SMILESCOCC(=O)N1CCN(C(=O)CCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H21N5O5S/c1-24-6-14(21)19-5-4-18(11-7-25(22,23)8-12(11)19)13(20)2-3-17-10-15-9-16-17/h9-12H,2-8H2,1H3/t11-,12+/m0/s1
InChIKeyVFKCMHRRBNORSX-NWDGAFQWSA-N
MW371.42 g/mol
LogP-1.85
Rot. Bonds5

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

1-[(4aS,7aR)-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 (PubChem CID 70740122) has the molecular formula C14H21N5O5S and a molecular weight of 371.42 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]-3-(1,2,4-triazol-1-yl)propan-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]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID70740122
Molecular FormulaC14H21N5O5S
Molecular Weight371.42 g/mol
Exact Mass371.13
IUPAC Name1-[(4aS,7aR)-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
SMILESCOCC(=O)N1CCN(C(=O)CCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H21N5O5S/c1-24-6-14(21)19-5-4-18(11-7-25(22,23)8-12(11)19)13(20)2-3-17-10-15-9-16-17/h9-12H,2-8H2,1H3/t11-,12+/m0/s1
InChIKeyVFKCMHRRBNORSX-NWDGAFQWSA-N
XLogP-1.85
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 5-1.85
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]-3-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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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
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70719957
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
(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-{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
(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
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
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]-3-(1,2,4-triazol-1-yl)propan-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]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 70740122) is 1-[(4aS,7aR)-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.
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]-3-(1,2,4-triazol-1-yl)propan-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]-3-(1,2,4-triazol-1-yl)propan-1-one is COCC(=O)N1CCN(C(=O)CCn2cncn2)[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]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is VFKCMHRRBNORSX-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N5O5S/c1-24-6-14(21)19-5-4-18(11-7-25(22,23)8-12(11)19)13(20)2-3-17-10-15-9-16-17/h9-12H,2-8H2,1H3/t11-,12+/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]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(4aS,7aR)-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 has a molecular weight of 371.42 g/mol, XLogP of -1.85, 5 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]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 70740122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).