1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one

C18H20N4O4S — CID 72837790

IUPAC1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2ccc3nccnc3c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H20N4O4S/c1-2-17(23)21-7-8-22(16-11-27(25,26)10-15(16)21)18(24)12-3-4-13-14(9-12)20-6-5-19-13/h3-6,9,15-16H,2,7-8,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyKDJNEOBPLJZJKO-CVEARBPZSA-N
MW388.45 g/mol
LogP0.49
Rot. Bonds2

About 1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one

1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (PubChem CID 72837790) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
PubChem CID72837790
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2ccc3nccnc3c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H20N4O4S/c1-2-17(23)21-7-8-22(16-11-27(25,26)10-15(16)21)18(24)12-3-4-13-14(9-12)20-6-5-19-13/h3-6,9,15-16H,2,7-8,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyKDJNEOBPLJZJKO-CVEARBPZSA-N
XLogP0.49
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (CID 72837790) is 1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2ccc3nccnc3c2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The InChIKey is KDJNEOBPLJZJKO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-2-17(23)21-7-8-22(16-11-27(25,26)10-15(16)21)18(24)12-3-4-13-14(9-12)20-6-5-19-13/h3-6,9,15-16H,2,7-8,10-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one has a molecular weight of 388.45 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is sourced from PubChem (CID 72837790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).