(4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide

C16H19N5O3S — CID 72866559

IUPAC(4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
SMILESO=C(Nc1ccc(-n2ccnc2)cc1)N1CCN[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H19N5O3S/c22-16(21-8-6-18-14-9-25(23,24)10-15(14)21)19-12-1-3-13(4-2-12)20-7-5-17-11-20/h1-5,7,11,14-15,18H,6,8-10H2,(H,19,22)/t14-,15+/m0/s1
InChIKeyULEBBFOWRHGYKL-LSDHHAIUSA-N
MW361.43 g/mol
LogP0.47
Rot. Bonds2

About (4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide

(4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 72866559) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is (4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
PubChem CID72866559
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name(4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
SMILESO=C(Nc1ccc(-n2ccnc2)cc1)N1CCN[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H19N5O3S/c22-16(21-8-6-18-14-9-25(23,24)10-15(14)21)19-12-1-3-13(4-2-12)20-7-5-17-11-20/h1-5,7,11,14-15,18H,6,8-10H2,(H,19,22)/t14-,15+/m0/s1
InChIKeyULEBBFOWRHGYKL-LSDHHAIUSA-N
XLogP0.47
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide (CID 72866559) is (4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide is O=C(Nc1ccc(-n2ccnc2)cc1)N1CCN[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is ULEBBFOWRHGYKL-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H19N5O3S/c22-16(21-8-6-18-14-9-25(23,24)10-15(14)21)19-12-1-3-13(4-2-12)20-7-5-17-11-20/h1-5,7,11,14-15,18H,6,8-10H2,(H,19,22)/t14-,15+/m0/s1.
What are the key properties of (4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 361.43 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 72866559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).