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

C16H27N3O4S — CID 70717794

IUPAC2-[(4aR,7aS)-4-(cyclopentanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(C(=O)C2CCCC2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H27N3O4S/c1-17(2)15(20)9-18-7-8-19(16(21)12-5-3-4-6-12)14-11-24(22,23)10-13(14)18/h12-14H,3-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyLKSQFUGAKWYVEM-KGLIPLIRSA-N
MW357.48 g/mol
LogP-0.43
Rot. Bonds3

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

2-[(4aR,7aS)-4-(cyclopentanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (PubChem CID 70717794) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[(4aR,7aS)-4-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
PubChem CID70717794
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Name2-[(4aR,7aS)-4-(cyclopentanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(C(=O)C2CCCC2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H27N3O4S/c1-17(2)15(20)9-18-7-8-19(16(21)12-5-3-4-6-12)14-11-24(22,23)10-13(14)18/h12-14H,3-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyLKSQFUGAKWYVEM-KGLIPLIRSA-N
XLogP-0.43
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-4-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (CID 70717794) is 2-[(4aR,7aS)-4-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCN(C(=O)C2CCCC2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-4-(cyclopentanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is LKSQFUGAKWYVEM-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-17(2)15(20)9-18-7-8-19(16(21)12-5-3-4-6-12)14-11-24(22,23)10-13(14)18/h12-14H,3-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-4-(cyclopentanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
2-[(4aR,7aS)-4-(cyclopentanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 357.48 g/mol, XLogP of -0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-4-(cyclopentanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 70717794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).