4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one

C15H22N4O4S — CID 70779691

IUPAC4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one
SMILESCC(C)=CCN1CCN(C(=O)c2c[nH]c(=O)[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H22N4O4S/c1-10(2)3-4-18-5-6-19(13-9-24(22,23)8-12(13)18)14(20)11-7-16-15(21)17-11/h3,7,12-13H,4-6,8-9H2,1-2H3,(H2,16,17,21)/t12-,13+/m1/s1
InChIKeyLFTNYZLNODWRBX-OLZOCXBDSA-N
MW354.43 g/mol
LogP-0.41
Rot. Bonds3

About 4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one

4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one (PubChem CID 70779691) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one
PubChem CID70779691
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one
SMILESCC(C)=CCN1CCN(C(=O)c2c[nH]c(=O)[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H22N4O4S/c1-10(2)3-4-18-5-6-19(13-9-24(22,23)8-12(13)18)14(20)11-7-16-15(21)17-11/h3,7,12-13H,4-6,8-9H2,1-2H3,(H2,16,17,21)/t12-,13+/m1/s1
InChIKeyLFTNYZLNODWRBX-OLZOCXBDSA-N
XLogP-0.41
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one (CID 70779691) is 4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one is CC(C)=CCN1CCN(C(=O)c2c[nH]c(=O)[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one?
The InChIKey is LFTNYZLNODWRBX-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-10(2)3-4-18-5-6-19(13-9-24(22,23)8-12(13)18)14(20)11-7-16-15(21)17-11/h3,7,12-13H,4-6,8-9H2,1-2H3,(H2,16,17,21)/t12-,13+/m1/s1.
What are the key properties of 4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one?
4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one has a molecular weight of 354.43 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 70779691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).