[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone

C17H23N3O4S — CID 133112571

IUPAC[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
SMILESCOc1nc2c(cc1C(=O)N1CCN(C)[C@H]3CS(=O)(=O)C[C@H]31)CCC2
InChIInChI=1S/C17H23N3O4S/c1-19-6-7-20(15-10-25(22,23)9-14(15)19)17(21)12-8-11-4-3-5-13(11)18-16(12)24-2/h8,14-15H,3-7,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyQKLDDRGAPIJTKP-LSDHHAIUSA-N
MW365.46 g/mol
LogP0.13
Rot. Bonds2

About [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone

[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone (PubChem CID 133112571) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
PubChem CID133112571
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
SMILESCOc1nc2c(cc1C(=O)N1CCN(C)[C@H]3CS(=O)(=O)C[C@H]31)CCC2
InChIInChI=1S/C17H23N3O4S/c1-19-6-7-20(15-10-25(22,23)9-14(15)19)17(21)12-8-11-4-3-5-13(11)18-16(12)24-2/h8,14-15H,3-7,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyQKLDDRGAPIJTKP-LSDHHAIUSA-N
XLogP0.13
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?
The IUPAC name of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone (CID 133112571) is [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone.
What is the SMILES notation for [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?
The canonical SMILES for [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone is COc1nc2c(cc1C(=O)N1CCN(C)[C@H]3CS(=O)(=O)C[C@H]31)CCC2.
What is the InChIKey of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?
The InChIKey is QKLDDRGAPIJTKP-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-19-6-7-20(15-10-25(22,23)9-14(15)19)17(21)12-8-11-4-3-5-13(11)18-16(12)24-2/h8,14-15H,3-7,9-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone has a molecular weight of 365.46 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone is sourced from PubChem (CID 133112571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).