[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone

C15H23N5O3S — CID 72884330

IUPAC[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
SMILESCc1nc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C15H23N5O3S/c1-10-16-14(18-17-10)7-19-5-6-20(15(21)11-3-2-4-11)13-9-24(22,23)8-12(13)19/h11-13H,2-9H2,1H3,(H,16,17,18)/t12-,13+/m0/s1
InChIKeyJSKTTXNOUAFGML-QWHCGFSZSA-N
MW353.45 g/mol
LogP-0.28
Rot. Bonds3

About [(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone

[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone (PubChem CID 72884330) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is [(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
PubChem CID72884330
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC Name[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
SMILESCc1nc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C15H23N5O3S/c1-10-16-14(18-17-10)7-19-5-6-20(15(21)11-3-2-4-11)13-9-24(22,23)8-12(13)19/h11-13H,2-9H2,1H3,(H,16,17,18)/t12-,13+/m0/s1
InChIKeyJSKTTXNOUAFGML-QWHCGFSZSA-N
XLogP-0.28
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The IUPAC name of [(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone (CID 72884330) is [(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The canonical SMILES for [(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone is Cc1nc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1.
What is the InChIKey of [(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The InChIKey is JSKTTXNOUAFGML-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-10-16-14(18-17-10)7-19-5-6-20(15(21)11-3-2-4-11)13-9-24(22,23)8-12(13)19/h11-13H,2-9H2,1H3,(H,16,17,18)/t12-,13+/m0/s1.
What are the key properties of [(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone has a molecular weight of 353.45 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone is sourced from PubChem (CID 72884330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).