(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

C21H24N2O3S — CID 38997500

IUPAC(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
SMILESCc1ccc(N2C(=O)CN([C@H](C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C21H24N2O3S/c1-15-8-10-18(11-9-15)23-20-14-27(25,26)13-19(20)22(12-21(23)24)16(2)17-6-4-3-5-7-17/h3-11,16,19-20H,12-14H2,1-2H3/t16-,19+,20-/m1/s1
InChIKeyJPLVILVLGGSVFR-LSTHTHJFSA-N
MW384.50 g/mol
LogP2.57
Rot. Bonds3

About (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

(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 (PubChem CID 38997500) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID38997500
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(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
SMILESCc1ccc(N2C(=O)CN([C@H](C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C21H24N2O3S/c1-15-8-10-18(11-9-15)23-20-14-27(25,26)13-19(20)22(12-21(23)24)16(2)17-6-4-3-5-7-17/h3-11,16,19-20H,12-14H2,1-2H3/t16-,19+,20-/m1/s1
InChIKeyJPLVILVLGGSVFR-LSTHTHJFSA-N
XLogP2.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50751884
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-cyclohexyl-4-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997495
(4aS,7aR)-4-(4-ethylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997564
(3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1302370
(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-(4-ethoxyphenyl)-1-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42271223
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40817598
(3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223366
(3aS,6aS)-3-(2-methoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223339
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997678

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)CN([C@H](C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is JPLVILVLGGSVFR-LSTHTHJFSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-15-8-10-18(11-9-15)23-20-14-27(25,26)13-19(20)22(12-21(23)24)16(2)17-6-4-3-5-7-17/h3-11,16,19-20H,12-14H2,1-2H3/t16-,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.50 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 38997500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).