1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone

C13H21N5O4S — CID 72894830

IUPAC1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2n[nH]c(C)n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H21N5O4S/c1-9-14-12(16-15-9)5-17-3-4-18(13(19)6-22-2)11-8-23(20,21)7-10(11)17/h10-11H,3-8H2,1-2H3,(H,14,15,16)/t10-,11+/m0/s1
InChIKeyCSGLKENHMCPDQY-WDEREUQCSA-N
MW343.41 g/mol
LogP-1.43
Rot. Bonds4

About 1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone

1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone (PubChem CID 72894830) has the molecular formula C13H21N5O4S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
PubChem CID72894830
Molecular FormulaC13H21N5O4S
Molecular Weight343.41 g/mol
Exact Mass343.13
IUPAC Name1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2n[nH]c(C)n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H21N5O4S/c1-9-14-12(16-15-9)5-17-3-4-18(13(19)6-22-2)11-8-23(20,21)7-10(11)17/h10-11H,3-8H2,1-2H3,(H,14,15,16)/t10-,11+/m0/s1
InChIKeyCSGLKENHMCPDQY-WDEREUQCSA-N
XLogP-1.43
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(4aR*,7aS*)-N,N-dimethyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72904801
3-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62793330
1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one
CID 70719070
(4aR*,7aS*)-N,N-dimethyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70726696
(4aS*,7aR*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70736793
1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propan-1-one
CID 70774232
(4aR*,7aS*)-1-isobutyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70778232
(4aR*,7aS*)-1-isobutyryl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72841359
(4aS*,7aR*)-1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72861981
(4aS*,7aR*)-1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72919684
(4aS*,7aR*)-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72932222
1-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 77849841

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone (CID 72894830) is 1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone is COCC(=O)N1CCN(Cc2n[nH]c(C)n2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The InChIKey is CSGLKENHMCPDQY-WDEREUQCSA-N. The full InChI is InChI=1S/C13H21N5O4S/c1-9-14-12(16-15-9)5-17-3-4-18(13(19)6-22-2)11-8-23(20,21)7-10(11)17/h10-11H,3-8H2,1-2H3,(H,14,15,16)/t10-,11+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone has a molecular weight of 343.41 g/mol, XLogP of -1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone is sourced from PubChem (CID 72894830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).