3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol

C19H24N2O4S — CID 133116136

IUPAC3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol
SMILESCc1ccc(CN2CCN(Cc3cccc(O)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)o1
InChIInChI=1S/C19H24N2O4S/c1-14-5-6-17(25-14)11-21-8-7-20(10-15-3-2-4-16(22)9-15)18-12-26(23,24)13-19(18)21/h2-6,9,18-19,22H,7-8,10-13H2,1H3/t18-,19+/m1/s1
InChIKeyDQNZSWGCMNVUBC-MOPGFXCFSA-N
MW376.48 g/mol
LogP1.78
Rot. Bonds4

About 3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol

3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol (PubChem CID 133116136) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol
PubChem CID133116136
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol
SMILESCc1ccc(CN2CCN(Cc3cccc(O)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)o1
InChIInChI=1S/C19H24N2O4S/c1-14-5-6-17(25-14)11-21-8-7-20(10-15-3-2-4-16(22)9-15)18-12-26(23,24)13-19(18)21/h2-6,9,18-19,22H,7-8,10-13H2,1H3/t18-,19+/m1/s1
InChIKeyDQNZSWGCMNVUBC-MOPGFXCFSA-N
XLogP1.78
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol?
The IUPAC name of 3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol (CID 133116136) is 3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol is Cc1ccc(CN2CCN(Cc3cccc(O)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)o1.
What is the InChIKey of 3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol?
The InChIKey is DQNZSWGCMNVUBC-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-14-5-6-17(25-14)11-21-8-7-20(10-15-3-2-4-16(22)9-15)18-12-26(23,24)13-19(18)21/h2-6,9,18-19,22H,7-8,10-13H2,1H3/t18-,19+/m1/s1.
What are the key properties of 3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol?
3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol has a molecular weight of 376.48 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol is sourced from PubChem (CID 133116136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).