[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone

C19H23N3O3S — CID 70739126

IUPAC[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone
SMILESCCCN1CCN(C(=O)c2cc3ccccc3cn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H23N3O3S/c1-2-7-21-8-9-22(18-13-26(24,25)12-17(18)21)19(23)16-10-14-5-3-4-6-15(14)11-20-16/h3-6,10-11,17-18H,2,7-9,12-13H2,1H3/t17-,18+/m1/s1
InChIKeyQQIFEEKDYFIYNG-MSOLQXFVSA-N
MW373.48 g/mol
LogP1.57
Rot. Bonds3

About [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone

[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone (PubChem CID 70739126) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone.

Molecular Properties

Compound Name[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone
PubChem CID70739126
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone
SMILESCCCN1CCN(C(=O)c2cc3ccccc3cn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H23N3O3S/c1-2-7-21-8-9-22(18-13-26(24,25)12-17(18)21)19(23)16-10-14-5-3-4-6-15(14)11-20-16/h3-6,10-11,17-18H,2,7-9,12-13H2,1H3/t17-,18+/m1/s1
InChIKeyQQIFEEKDYFIYNG-MSOLQXFVSA-N
XLogP1.57
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone?
The IUPAC name of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone (CID 70739126) is [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone.
What is the SMILES notation for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone?
The canonical SMILES for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone is CCCN1CCN(C(=O)c2cc3ccccc3cn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone?
The InChIKey is QQIFEEKDYFIYNG-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-2-7-21-8-9-22(18-13-26(24,25)12-17(18)21)19(23)16-10-14-5-3-4-6-15(14)11-20-16/h3-6,10-11,17-18H,2,7-9,12-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone?
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone has a molecular weight of 373.48 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone is sourced from PubChem (CID 70739126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).