1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one

C18H24N2O3S — CID 70770706

IUPAC1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H24N2O3S/c1-2-6-18(21)20-12-11-19(10-9-15-7-4-3-5-8-15)16-13-24(22,23)14-17(16)20/h2-5,7-8,16-17H,1,6,9-14H2/t16-,17+/m1/s1
InChIKeyIHKVWXMMTHLFPA-SJORKVTESA-N
MW348.47 g/mol
LogP1.12
Rot. Bonds5

About 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one

1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one (PubChem CID 70770706) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one
PubChem CID70770706
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H24N2O3S/c1-2-6-18(21)20-12-11-19(10-9-15-7-4-3-5-8-15)16-13-24(22,23)14-17(16)20/h2-5,7-8,16-17H,1,6,9-14H2/t16-,17+/m1/s1
InChIKeyIHKVWXMMTHLFPA-SJORKVTESA-N
XLogP1.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one (CID 70770706) is 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one is C=CCC(=O)N1CCN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one?
The InChIKey is IHKVWXMMTHLFPA-SJORKVTESA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-2-6-18(21)20-12-11-19(10-9-15-7-4-3-5-8-15)16-13-24(22,23)14-17(16)20/h2-5,7-8,16-17H,1,6,9-14H2/t16-,17+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one?
1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one has a molecular weight of 348.47 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one is sourced from PubChem (CID 70770706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).