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

C16H22N2O6S — CID 70736431

IUPAC1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2ccc(COC)o2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H22N2O6S/c1-3-15(19)17-6-7-18(13-10-25(21,22)9-12(13)17)16(20)14-5-4-11(24-14)8-23-2/h4-5,12-13H,3,6-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyXTMPWXJUWUJISK-OLZOCXBDSA-N
MW370.43 g/mol
LogP0.29
Rot. Bonds4

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

1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (PubChem CID 70736431) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
PubChem CID70736431
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2ccc(COC)o2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H22N2O6S/c1-3-15(19)17-6-7-18(13-10-25(21,22)9-12(13)17)16(20)14-5-4-11(24-14)8-23-2/h4-5,12-13H,3,6-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyXTMPWXJUWUJISK-OLZOCXBDSA-N
XLogP0.29
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-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)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (CID 70736431) is 1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-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)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2ccc(COC)o2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The InChIKey is XTMPWXJUWUJISK-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-3-15(19)17-6-7-18(13-10-25(21,22)9-12(13)17)16(20)14-5-4-11(24-14)8-23-2/h4-5,12-13H,3,6-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one has a molecular weight of 370.43 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-[5-(methoxymethyl)furan-2-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is sourced from PubChem (CID 70736431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).