2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide

C19H29N3O3S — CID 70779529

IUPAC2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
SMILESCc1ccc(CN2CCN(CC(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C
InChIInChI=1S/C19H29N3O3S/c1-14-5-6-16(9-15(14)2)10-21-7-8-22(11-19(23)20(3)4)18-13-26(24,25)12-17(18)21/h5-6,9,17-18H,7-8,10-13H2,1-4H3/t17-,18+/m0/s1
InChIKeyYQEBOPQLCRKFSI-ZWKOTPCHSA-N
MW379.53 g/mol
LogP0.67
Rot. Bonds4

About 2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide

2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide (PubChem CID 70779529) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
PubChem CID70779529
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
SMILESCc1ccc(CN2CCN(CC(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C
InChIInChI=1S/C19H29N3O3S/c1-14-5-6-16(9-15(14)2)10-21-7-8-22(11-19(23)20(3)4)18-13-26(24,25)12-17(18)21/h5-6,9,17-18H,7-8,10-13H2,1-4H3/t17-,18+/m0/s1
InChIKeyYQEBOPQLCRKFSI-ZWKOTPCHSA-N
XLogP0.67
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide (CID 70779529) is 2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide is Cc1ccc(CN2CCN(CC(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C.
What is the InChIKey of 2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide?
The InChIKey is YQEBOPQLCRKFSI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-14-5-6-16(9-15(14)2)10-21-7-8-22(11-19(23)20(3)4)18-13-26(24,25)12-17(18)21/h5-6,9,17-18H,7-8,10-13H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of 2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide?
2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide has a molecular weight of 379.53 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 70779529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).