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

C16H22N4O5S — CID 133129078

IUPAC(4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H22N4O5S/c1-17(2)16(23)20-8-7-19(12-9-26(24,25)10-13(12)20)15(22)11-5-4-6-18(3)14(11)21/h4-6,12-13H,7-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyNMESTXVGHUAEJU-OLZOCXBDSA-N
MW382.44 g/mol
LogP-1.01
Rot. Bonds1

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

(4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 133129078) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is (4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID133129078
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name(4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H22N4O5S/c1-17(2)16(23)20-8-7-19(12-9-26(24,25)10-13(12)20)15(22)11-5-4-6-18(3)14(11)21/h4-6,12-13H,7-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyNMESTXVGHUAEJU-OLZOCXBDSA-N
XLogP-1.01
TPSA100.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 133129078) is (4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CN(C)C(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is NMESTXVGHUAEJU-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22N4O5S/c1-17(2)16(23)20-8-7-19(12-9-26(24,25)10-13(12)20)15(22)11-5-4-6-18(3)14(11)21/h4-6,12-13H,7-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aR,7aS)-N,N-dimethyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 382.44 g/mol, XLogP of -1.01, 1 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-1-(1-methyl-2-oxopyridine-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 133129078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).