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

C23H28N2O5S — CID 50751727

IUPAC(4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCOc1ccc(OC)c(CCN2CC(=O)N(c3cccc(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C23H28N2O5S/c1-16-5-4-6-18(11-16)25-21-15-31(27,28)14-20(21)24(13-23(25)26)10-9-17-12-19(29-2)7-8-22(17)30-3/h4-8,11-12,20-21H,9-10,13-15H2,1-3H3/t20-,21+/m0/s1
InChIKeySOEDQITZAAGEPL-LEWJYISDSA-N
MW444.55 g/mol
LogP2.07
Rot. Bonds6

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

(4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 50751727) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID50751727
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name(4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCOc1ccc(OC)c(CCN2CC(=O)N(c3cccc(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C23H28N2O5S/c1-16-5-4-6-18(11-16)25-21-15-31(27,28)14-20(21)24(13-23(25)26)10-9-17-12-19(29-2)7-8-22(17)30-3/h4-8,11-12,20-21H,9-10,13-15H2,1-3H3/t20-,21+/m0/s1
InChIKeySOEDQITZAAGEPL-LEWJYISDSA-N
XLogP2.07
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 50751727) is (4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-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-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is COc1ccc(OC)c(CCN2CC(=O)N(c3cccc(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of (4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is SOEDQITZAAGEPL-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-16-5-4-6-18(11-16)25-21-15-31(27,28)14-20(21)24(13-23(25)26)10-9-17-12-19(29-2)7-8-22(17)30-3/h4-8,11-12,20-21H,9-10,13-15H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 444.55 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 50751727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).