(4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C22H26N2O3S — CID 50751884

IUPAC(4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2C(=O)CN(C(C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C
InChIInChI=1S/C22H26N2O3S/c1-15-9-10-19(11-16(15)2)24-21-14-28(26,27)13-20(21)23(12-22(24)25)17(3)18-7-5-4-6-8-18/h4-11,17,20-21H,12-14H2,1-3H3/t17?,20-,21+/m0/s1
InChIKeyYIFITLNYFZQEDG-GLTUQPQBSA-N
MW398.53 g/mol
LogP2.88
Rot. Bonds3

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

(4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 50751884) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID50751884
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2C(=O)CN(C(C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C
InChIInChI=1S/C22H26N2O3S/c1-15-9-10-19(11-16(15)2)24-21-14-28(26,27)13-20(21)23(12-22(24)25)17(3)18-7-5-4-6-8-18/h4-11,17,20-21H,12-14H2,1-3H3/t17?,20-,21+/m0/s1
InChIKeyYIFITLNYFZQEDG-GLTUQPQBSA-N
XLogP2.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4aS,7aR)-4-(4-methylphenyl)-6,6-dioxo-1-[(1R)-1-phenylethyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997500
(4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50752014
(4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(4-propan-2-yloxyphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42271273
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
(4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50751959
(3aR,6aR)-1-(3,4-dimethylphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223396
(3aR,6aR)-1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196356
(3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223290
(3aS,6aS)-3-(2-chlorophenyl)-1-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223324
(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
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997736
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997728

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 50751884) is (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is Cc1ccc(N2C(=O)CN(C(C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C.
What is the InChIKey of (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is YIFITLNYFZQEDG-GLTUQPQBSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15-9-10-19(11-16(15)2)24-21-14-28(26,27)13-20(21)23(12-22(24)25)17(3)18-7-5-4-6-8-18/h4-11,17,20-21H,12-14H2,1-3H3/t17?,20-,21+/m0/s1.
What are the key properties of (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 398.53 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 50751884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).