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

C17H27N5O3S — CID 133128857

IUPAC1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCC(C)=CCN1CCN(C(=O)CCc2n[nH]c(C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H27N5O3S/c1-12(2)6-7-21-8-9-22(15-11-26(24,25)10-14(15)21)17(23)5-4-16-18-13(3)19-20-16/h6,14-15H,4-5,7-11H2,1-3H3,(H,18,19,20)/t14-,15+/m0/s1
InChIKeyIDEDFABOWBFOOD-LSDHHAIUSA-N
MW381.50 g/mol
LogP0.32
Rot. Bonds5

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

1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 133128857) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
PubChem CID133128857
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC Name1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCC(C)=CCN1CCN(C(=O)CCc2n[nH]c(C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H27N5O3S/c1-12(2)6-7-21-8-9-22(15-11-26(24,25)10-14(15)21)17(23)5-4-16-18-13(3)19-20-16/h6,14-15H,4-5,7-11H2,1-3H3,(H,18,19,20)/t14-,15+/m0/s1
InChIKeyIDEDFABOWBFOOD-LSDHHAIUSA-N
XLogP0.32
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72884330
3-{3-[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine
CID 70712087
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70718389
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*)-1-(3-methyl-2-buten-1-yl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70724840
(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-(3-methyl-2-buten-1-yl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70779408
(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
(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72907359

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (CID 133128857) is 1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is CC(C)=CCN1CCN(C(=O)CCc2n[nH]c(C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is IDEDFABOWBFOOD-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-12(2)6-7-21-8-9-22(15-11-26(24,25)10-14(15)21)17(23)5-4-16-18-13(3)19-20-16/h6,14-15H,4-5,7-11H2,1-3H3,(H,18,19,20)/t14-,15+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 381.50 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 133128857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).