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

C14H20N4O5S2 — CID 70712898

IUPAC(4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)c2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H20N4O5S2/c1-16(2)25(22,23)18-8-7-17(12-9-24(20,21)10-13(12)18)14(19)11-5-3-4-6-15-11/h3-6,12-13H,7-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyIWFFVBXEVIHCSK-OLZOCXBDSA-N
MW388.47 g/mol
LogP-1.19
Rot. Bonds3

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

(4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide (PubChem CID 70712898) has the molecular formula C14H20N4O5S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide.

Molecular Properties

Compound Name(4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide
PubChem CID70712898
Molecular FormulaC14H20N4O5S2
Molecular Weight388.47 g/mol
Exact Mass388.09
IUPAC Name(4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)c2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H20N4O5S2/c1-16(2)25(22,23)18-8-7-17(12-9-24(20,21)10-13(12)18)14(19)11-5-3-4-6-15-11/h3-6,12-13H,7-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyIWFFVBXEVIHCSK-OLZOCXBDSA-N
XLogP-1.19
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide?
The IUPAC name of (4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide (CID 70712898) is (4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide.
What is the SMILES notation for (4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide?
The canonical SMILES for (4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide is CN(C)S(=O)(=O)N1CCN(C(=O)c2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide?
The InChIKey is IWFFVBXEVIHCSK-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H20N4O5S2/c1-16(2)25(22,23)18-8-7-17(12-9-24(20,21)10-13(12)18)14(19)11-5-3-4-6-15-11/h3-6,12-13H,7-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide?
(4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide has a molecular weight of 388.47 g/mol, XLogP of -1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide is sourced from PubChem (CID 70712898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).