(4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C17H24N2O4S — CID 51710740

IUPAC(4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCC[C@@H](C)N1CC(=O)N(c2ccc(OC)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H24N2O4S/c1-4-12(2)18-9-17(20)19(13-5-7-14(23-3)8-6-13)16-11-24(21,22)10-15(16)18/h5-8,12,15-16H,4,9-11H2,1-3H3/t12-,15+,16-/m1/s1
InChIKeyYONZRQHFSYOERQ-UHOFOFEASA-N
MW352.46 g/mol
LogP1.31
Rot. Bonds4

About (4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

(4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 51710740) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID51710740
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCC[C@@H](C)N1CC(=O)N(c2ccc(OC)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H24N2O4S/c1-4-12(2)18-9-17(20)19(13-5-7-14(23-3)8-6-13)16-11-24(21,22)10-15(16)18/h5-8,12,15-16H,4,9-11H2,1-3H3/t12-,15+,16-/m1/s1
InChIKeyYONZRQHFSYOERQ-UHOFOFEASA-N
XLogP1.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one with MolForge

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Related Compounds

4-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45369916
4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45370277
4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 146121377
(3aS,6aS)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 8833557
(4aS,7aS)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100891038
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45369698
(4aR,7aS)-4-(4-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 22690171
(4aR,7aR)-4-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 51491877
(3aS,6aS)-3-(2-ethylphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7221054
(4aR,7aS)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100886978
4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45370113
(4aS,7aR)-4-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 22694759

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 51710740) is (4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is CC[C@@H](C)N1CC(=O)N(c2ccc(OC)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is YONZRQHFSYOERQ-UHOFOFEASA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-4-12(2)18-9-17(20)19(13-5-7-14(23-3)8-6-13)16-11-24(21,22)10-15(16)18/h5-8,12,15-16H,4,9-11H2,1-3H3/t12-,15+,16-/m1/s1.
What are the key properties of (4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 352.46 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 51710740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).