[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone

C17H23N5O3S — CID 70706181

IUPAC[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(-c3cccn3C)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H23N5O3S/c1-3-21-7-8-22(16-11-26(24,25)10-15(16)21)17(23)13-9-12(18-19-13)14-5-4-6-20(14)2/h4-6,9,15-16H,3,7-8,10-11H2,1-2H3,(H,18,19)/t15-,16+/m1/s1
InChIKeyCOOFWANTUWQPET-CVEARBPZSA-N
MW377.47 g/mol
LogP0.36
Rot. Bonds3

About [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone

[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone (PubChem CID 70706181) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
PubChem CID70706181
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(-c3cccn3C)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H23N5O3S/c1-3-21-7-8-22(16-11-26(24,25)10-15(16)21)17(23)13-9-12(18-19-13)14-5-4-6-20(14)2/h4-6,9,15-16H,3,7-8,10-11H2,1-2H3,(H,18,19)/t15-,16+/m1/s1
InChIKeyCOOFWANTUWQPET-CVEARBPZSA-N
XLogP0.36
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone (CID 70706181) is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone is CCN1CCN(C(=O)c2cc(-c3cccn3C)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The InChIKey is COOFWANTUWQPET-CVEARBPZSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-3-21-7-8-22(16-11-26(24,25)10-15(16)21)17(23)13-9-12(18-19-13)14-5-4-6-20(14)2/h4-6,9,15-16H,3,7-8,10-11H2,1-2H3,(H,18,19)/t15-,16+/m1/s1.
What are the key properties of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone has a molecular weight of 377.47 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 70706181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).