tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate

C17H25N3O4S — CID 124896535

IUPACtert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H25N3O4S/c1-17(2,3)24-16(21)20-8-7-19(10-13-5-4-6-18-9-13)14-11-25(22,23)12-15(14)20/h4-6,9,14-15H,7-8,10-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyZZODRAANWCMGRP-HUUCEWRRSA-N
MW367.47 g/mol
LogP1.30
Rot. Bonds2

About tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate

tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate (PubChem CID 124896535) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
PubChem CID124896535
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Nametert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H25N3O4S/c1-17(2,3)24-16(21)20-8-7-19(10-13-5-4-6-18-9-13)14-11-25(22,23)12-15(14)20/h4-6,9,14-15H,7-8,10-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyZZODRAANWCMGRP-HUUCEWRRSA-N
XLogP1.30
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate with MolForge

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Related Compounds

1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133130610
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70754721
[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone
CID 70746105
(4aR,7aS)-1-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70742901
3-[2-[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 72928738
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 51440497
(4aS,7aR)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 164642087
(4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 124779706
(4aR,7aS)-4-[(2,4-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70727755
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-hydroxypropan-1-one
CID 70731593
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 70760243
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone
CID 70772016

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The IUPAC name of tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate (CID 124896535) is tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The InChIKey is ZZODRAANWCMGRP-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-17(2,3)24-16(21)20-8-7-19(10-13-5-4-6-18-9-13)14-11-25(22,23)12-15(14)20/h4-6,9,14-15H,7-8,10-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate is sourced from PubChem (CID 124896535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).