3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile

C19H23N3O3S — CID 70746028

IUPAC3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C19H23N3O3S/c20-10-14-3-1-4-15(9-14)11-21-7-8-22(19(23)16-5-2-6-16)18-13-26(24,25)12-17(18)21/h1,3-4,9,16-18H,2,5-8,11-13H2/t17-,18+/m0/s1
InChIKeyZHBAITAARPLDRQ-ZWKOTPCHSA-N
MW373.48 g/mol
LogP1.17
Rot. Bonds3

About 3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile

3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile (PubChem CID 70746028) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile
PubChem CID70746028
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C19H23N3O3S/c20-10-14-3-1-4-15(9-14)11-21-7-8-22(19(23)16-5-2-6-16)18-13-26(24,25)12-17(18)21/h1,3-4,9,16-18H,2,5-8,11-13H2/t17-,18+/m0/s1
InChIKeyZHBAITAARPLDRQ-ZWKOTPCHSA-N
XLogP1.17
TPSA81.48 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 ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70715561
(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(4-fluorobenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70718425
4-{[(4aS*,7aR*)-4-(cyclobutylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}benzonitrile
CID 70718681
2-[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-ethyl-N-methyl-2-oxoethanamine
CID 70719696
[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70727103
(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3,4-dimethylbenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70753521
(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(2-fluorobenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70759737
(4aS*,7aR*)-1-(4-ethylbenzyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70763128
(4aS*,7aR*)-1-[(4-fluoro-3-methylphenyl)acetyl]-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70764161
(4aS*,7aR*)-1-(4-fluoro-3-methylbenzyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70786322
CID 134805519
CID 134805519
CID 134805871
CID 134805871

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile (CID 70746028) is 3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of 3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile?
The InChIKey is ZHBAITAARPLDRQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H23N3O3S/c20-10-14-3-1-4-15(9-14)11-21-7-8-22(19(23)16-5-2-6-16)18-13-26(24,25)12-17(18)21/h1,3-4,9,16-18H,2,5-8,11-13H2/t17-,18+/m0/s1.
What are the key properties of 3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile?
3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile has a molecular weight of 373.48 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70746028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).