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

C16H30N4O5S — CID 70782951

IUPAC2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCOCCN(C)CC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H30N4O5S/c1-17(2)15(21)10-19-5-6-20(14-12-26(23,24)11-13(14)19)16(22)9-18(3)7-8-25-4/h13-14H,5-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyVLMQKGDMQZRVRN-KGLIPLIRSA-N
MW390.51 g/mol
LogP-2.04
Rot. Bonds7

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

2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (PubChem CID 70782951) has the molecular formula C16H30N4O5S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
PubChem CID70782951
Molecular FormulaC16H30N4O5S
Molecular Weight390.51 g/mol
Exact Mass390.19
IUPAC Name2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCOCCN(C)CC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H30N4O5S/c1-17(2)15(21)10-19-5-6-20(14-12-26(23,24)11-13(14)19)16(22)9-18(3)7-8-25-4/h13-14H,5-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyVLMQKGDMQZRVRN-KGLIPLIRSA-N
XLogP-2.04
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (CID 70782951) is 2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is COCCN(C)CC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is VLMQKGDMQZRVRN-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H30N4O5S/c1-17(2)15(21)10-19-5-6-20(14-12-26(23,24)11-13(14)19)16(22)9-18(3)7-8-25-4/h13-14H,5-12H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 390.51 g/mol, XLogP of -2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 70782951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).