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

C18H26N2O4S — CID 70766062

IUPAC4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid
SMILESCC(C)CN1CCN(Cc2ccc(C(=O)O)cc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H26N2O4S/c1-13(2)9-19-7-8-20(17-12-25(23,24)11-16(17)19)10-14-3-5-15(6-4-14)18(21)22/h3-6,13,16-17H,7-12H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyDDPHWJBSUDUQJN-SJORKVTESA-N
MW366.48 g/mol
LogP1.32
Rot. Bonds5

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

4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid (PubChem CID 70766062) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid
PubChem CID70766062
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid
SMILESCC(C)CN1CCN(Cc2ccc(C(=O)O)cc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H26N2O4S/c1-13(2)9-19-7-8-20(17-12-25(23,24)11-16(17)19)10-14-3-5-15(6-4-14)18(21)22/h3-6,13,16-17H,7-12H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyDDPHWJBSUDUQJN-SJORKVTESA-N
XLogP1.32
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 133115782
3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72898799
4-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]benzonitrile
CID 70733057
1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 70706901
[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxyphenyl)methanone
CID 133116243
1-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 70752617
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-ethoxyethanone
CID 70756460
1-[(4aS,7aR)-6,6-dioxo-1-[(4-phenoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 70710165
[(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)-1-(2-methoxyethyl)-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70737110
(4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133116101
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[ethyl(methyl)amino]ethanone
CID 70719696

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid (CID 70766062) is 4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid is CC(C)CN1CCN(Cc2ccc(C(=O)O)cc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid?
The InChIKey is DDPHWJBSUDUQJN-SJORKVTESA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-13(2)9-19-7-8-20(17-12-25(23,24)11-16(17)19)10-14-3-5-15(6-4-14)18(21)22/h3-6,13,16-17H,7-12H2,1-2H3,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of 4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid?
4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid has a molecular weight of 366.48 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 70766062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).