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

C15H20N2O4S — CID 70772567

IUPAC[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(O)c1
InChIInChI=1S/C15H20N2O4S/c1-10-3-4-11(14(18)7-10)15(19)17-6-5-16(2)12-8-22(20,21)9-13(12)17/h3-4,7,12-13,18H,5-6,8-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyVAFYFQZWAMNBCK-OLZOCXBDSA-N
MW324.40 g/mol
LogP0.25
Rot. Bonds1

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

[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone (PubChem CID 70772567) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone
PubChem CID70772567
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(O)c1
InChIInChI=1S/C15H20N2O4S/c1-10-3-4-11(14(18)7-10)15(19)17-6-5-16(2)12-8-22(20,21)9-13(12)17/h3-4,7,12-13,18H,5-6,8-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyVAFYFQZWAMNBCK-OLZOCXBDSA-N
XLogP0.25
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 133126289
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone
CID 70712706
(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78086513
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-hydroxy-4-methylphenyl)methanone
CID 65320490
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,4-dimethylphenyl)methanone
CID 70758213
1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone
CID 70731539
(4aS,7aR)-1-(2-hydroxybenzoyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70741667
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 70732049
2-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 146043523
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 133112307
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 133132394
2-azabicyclo[2.2.1]heptan-2-yl-(2-hydroxy-4-methylphenyl)methanone
CID 61072122

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone (CID 70772567) is [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(O)c1.
What is the InChIKey of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone?
The InChIKey is VAFYFQZWAMNBCK-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-10-3-4-11(14(18)7-10)15(19)17-6-5-16(2)12-8-22(20,21)9-13(12)17/h3-4,7,12-13,18H,5-6,8-9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone?
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone has a molecular weight of 324.40 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 70772567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).