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

C15H22N2O4S2 — CID 70722185

IUPAC[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone
SMILESCCN1CCN(C(=O)c2sc(C)cc2OC)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H22N2O4S2/c1-4-16-5-6-17(12-9-23(19,20)8-11(12)16)15(18)14-13(21-3)7-10(2)22-14/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyUPCNGAXHLHIJDP-NEPJUHHUSA-N
MW358.49 g/mol
LogP1.01
Rot. Bonds3

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

[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone (PubChem CID 70722185) has the molecular formula C15H22N2O4S2 and a molecular weight of 358.49 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-methoxy-5-methylthiophen-2-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-methoxy-5-methylthiophen-2-yl)methanone
PubChem CID70722185
Molecular FormulaC15H22N2O4S2
Molecular Weight358.49 g/mol
Exact Mass358.10
IUPAC Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone
SMILESCCN1CCN(C(=O)c2sc(C)cc2OC)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H22N2O4S2/c1-4-16-5-6-17(12-9-23(19,20)8-11(12)16)15(18)14-13(21-3)7-10(2)22-14/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyUPCNGAXHLHIJDP-NEPJUHHUSA-N
XLogP1.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.01
H-Bond Donors ≤ 50
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-methoxy-5-methylthiophen-2-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-methoxy-5-methylthiophen-2-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-methoxy-5-methylthiophen-2-yl)methanone (CID 70722185) is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-methoxy-5-methylthiophen-2-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-methoxy-5-methylthiophen-2-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-methoxy-5-methylthiophen-2-yl)methanone is CCN1CCN(C(=O)c2sc(C)cc2OC)[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-methoxy-5-methylthiophen-2-yl)methanone?
The InChIKey is UPCNGAXHLHIJDP-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H22N2O4S2/c1-4-16-5-6-17(12-9-23(19,20)8-11(12)16)15(18)14-13(21-3)7-10(2)22-14/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/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-methoxy-5-methylthiophen-2-yl)methanone?
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone has a molecular weight of 358.49 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 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-methoxy-5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 70722185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).