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

C14H21N5O5S — CID 70724761

IUPAC2-[(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
SMILESO=C(O)CN1CCN(C(=O)CCCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H21N5O5S/c20-13(2-1-3-18-10-15-9-16-18)19-5-4-17(6-14(21)22)11-7-25(23,24)8-12(11)19/h9-12H,1-8H2,(H,21,22)/t11-,12+/m1/s1
InChIKeyQALCXBNMMFSMLS-NEPJUHHUSA-N
MW371.42 g/mol
LogP-1.55
Rot. Bonds6

About 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

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 (PubChem CID 70724761) has the molecular formula C14H21N5O5S and a molecular weight of 371.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID70724761
Molecular FormulaC14H21N5O5S
Molecular Weight371.42 g/mol
Exact Mass371.13
IUPAC Name2-[(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
SMILESO=C(O)CN1CCN(C(=O)CCCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H21N5O5S/c20-13(2-1-3-18-10-15-9-16-18)19-5-4-17(6-14(21)22)11-7-25(23,24)8-12(11)19/h9-12H,1-8H2,(H,21,22)/t11-,12+/m1/s1
InChIKeyQALCXBNMMFSMLS-NEPJUHHUSA-N
XLogP-1.55
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1,1-Dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid
CID 60845211
2-[(1,1-Dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
CID 60845561
2-[(1,1-Dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
CID 60845736
(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
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70739091
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
2-[1,1-Dioxo-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-thiazinan-3-yl]acetic acid
CID 80517321
2-[1,1-Dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80518560
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CN1CCN(C(=O)CCCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is QALCXBNMMFSMLS-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21N5O5S/c20-13(2-1-3-18-10-15-9-16-18)19-5-4-17(6-14(21)22)11-7-25(23,24)8-12(11)19/h9-12H,1-8H2,(H,21,22)/t11-,12+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 371.42 g/mol, XLogP of -1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70724761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).