(4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C16H23N3O3S — CID 70719161

IUPAC(4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H23N3O3S/c1-17(2)16(20)19-9-8-18(10-13-6-4-3-5-7-13)14-11-23(21,22)12-15(14)19/h3-7,14-15H,8-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyVCWUDIBRFWXMIF-CABCVRRESA-N
MW337.44 g/mol
LogP0.65
Rot. Bonds2

About (4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70719161) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is (4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70719161
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name(4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H23N3O3S/c1-17(2)16(20)19-9-8-18(10-13-6-4-3-5-7-13)14-11-23(21,22)12-15(14)19/h3-7,14-15H,8-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyVCWUDIBRFWXMIF-CABCVRRESA-N
XLogP0.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Related Compounds

1,3-Dibenzyltetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 494330
1-Benzyl-3-(1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3152348
(4aR*,7aS*)-N,N-dimethyl-4-(3-phenylpropanoyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70713216
[(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
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*)-N-[2-(4-fluorophenyl)ethyl]-4-methylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70727326
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-(3-phenylpropyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70739337
(4aR*,7aS*)-N,N-dimethyl-4-(3-phenylpropyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70747546
(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-methylbenzyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70786322

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70719161) is (4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CN(C)C(=O)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is VCWUDIBRFWXMIF-CABCVRRESA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-17(2)16(20)19-9-8-18(10-13-6-4-3-5-7-13)14-11-23(21,22)12-15(14)19/h3-7,14-15H,8-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 337.44 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-benzyl-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70719161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).