1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone

C14H20N4O4S2 — CID 70725869

IUPAC1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
SMILESCNc1nc(C)c(C(=O)N2CCN(C(C)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)s1
InChIInChI=1S/C14H20N4O4S2/c1-8-12(23-14(15-3)16-8)13(20)18-5-4-17(9(2)19)10-6-24(21,22)7-11(10)18/h10-11H,4-7H2,1-3H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyJAUJQVBKZHRGED-MNOVXSKESA-N
MW372.47 g/mol
LogP-0.04
Rot. Bonds2

About 1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone

1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone (PubChem CID 70725869) has the molecular formula C14H20N4O4S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
PubChem CID70725869
Molecular FormulaC14H20N4O4S2
Molecular Weight372.47 g/mol
Exact Mass372.09
IUPAC Name1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
SMILESCNc1nc(C)c(C(=O)N2CCN(C(C)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)s1
InChIInChI=1S/C14H20N4O4S2/c1-8-12(23-14(15-3)16-8)13(20)18-5-4-17(9(2)19)10-6-24(21,22)7-11(10)18/h10-11H,4-7H2,1-3H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyJAUJQVBKZHRGED-MNOVXSKESA-N
XLogP-0.04
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone?
The IUPAC name of 1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone (CID 70725869) is 1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone is CNc1nc(C)c(C(=O)N2CCN(C(C)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)s1.
What is the InChIKey of 1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone?
The InChIKey is JAUJQVBKZHRGED-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20N4O4S2/c1-8-12(23-14(15-3)16-8)13(20)18-5-4-17(9(2)19)10-6-24(21,22)7-11(10)18/h10-11H,4-7H2,1-3H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone?
1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone has a molecular weight of 372.47 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone is sourced from PubChem (CID 70725869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).