(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C18H25N3O4S — CID 70713216

IUPAC(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)CCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H25N3O4S/c1-19(2)18(23)21-11-10-20(15-12-26(24,25)13-16(15)21)17(22)9-8-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyQCXGKLYSSSVKNU-JKSUJKDBSA-N
MW379.48 g/mol
LogP0.61
Rot. Bonds3

About (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70713216) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70713216
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)CCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H25N3O4S/c1-19(2)18(23)21-11-10-20(15-12-26(24,25)13-16(15)21)17(22)9-8-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyQCXGKLYSSSVKNU-JKSUJKDBSA-N
XLogP0.61
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide 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)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70713216) is (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CN(C)C(=O)N1CCN(C(=O)CCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is QCXGKLYSSSVKNU-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-19(2)18(23)21-11-10-20(15-12-26(24,25)13-16(15)21)17(22)9-8-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70713216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).