[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone

C18H25N3O3S — CID 70707520

IUPAC[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc3c(c2)CCCN3)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H25N3O3S/c1-2-20-8-9-21(17-12-25(23,24)11-16(17)20)18(22)14-5-6-15-13(10-14)4-3-7-19-15/h5-6,10,16-17,19H,2-4,7-9,11-12H2,1H3/t16-,17+/m1/s1
InChIKeyDAAYEVPJUPHOGO-SJORKVTESA-N
MW363.48 g/mol
LogP0.99
Rot. Bonds2

About [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone

[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone (PubChem CID 70707520) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone
PubChem CID70707520
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc3c(c2)CCCN3)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H25N3O3S/c1-2-20-8-9-21(17-12-25(23,24)11-16(17)20)18(22)14-5-6-15-13(10-14)4-3-7-19-15/h5-6,10,16-17,19H,2-4,7-9,11-12H2,1H3/t16-,17+/m1/s1
InChIKeyDAAYEVPJUPHOGO-SJORKVTESA-N
XLogP0.99
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone?
The IUPAC name of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone (CID 70707520) is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone?
The canonical SMILES for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone is CCN1CCN(C(=O)c2ccc3c(c2)CCCN3)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone?
The InChIKey is DAAYEVPJUPHOGO-SJORKVTESA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-2-20-8-9-21(17-12-25(23,24)11-16(17)20)18(22)14-5-6-15-13(10-14)4-3-7-19-15/h5-6,10,16-17,19H,2-4,7-9,11-12H2,1H3/t16-,17+/m1/s1.
What are the key properties of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone?
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone has a molecular weight of 363.48 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone is sourced from PubChem (CID 70707520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).