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

C14H21N5O4S — CID 133125913

IUPAC1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCC(=O)N1CCN(C(=O)CCn2cncn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H21N5O4S/c1-2-13(20)18-5-6-19(12-8-24(22,23)7-11(12)18)14(21)3-4-17-10-15-9-16-17/h9-12H,2-8H2,1H3/t11-,12+/m0/s1
InChIKeyMEPOJCFRIHTCDA-NWDGAFQWSA-N
MW355.42 g/mol
LogP-1.09
Rot. Bonds4

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

1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 133125913) has the molecular formula C14H21N5O4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID133125913
Molecular FormulaC14H21N5O4S
Molecular Weight355.42 g/mol
Exact Mass355.13
IUPAC Name1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCC(=O)N1CCN(C(=O)CCn2cncn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H21N5O4S/c1-2-13(20)18-5-6-19(12-8-24(22,23)7-11(12)18)14(21)3-4-17-10-15-9-16-17/h9-12H,2-8H2,1H3/t11-,12+/m0/s1
InChIKeyMEPOJCFRIHTCDA-NWDGAFQWSA-N
XLogP-1.09
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-Cyclopentylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 53626825
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]acetamide
CID 56254006
3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one
CID 56799805
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 61113424
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[3-(1H-tetrazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70704976
(4aR*,7aS*)-1-propionyl-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70708860
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70719957
2-[(4aR,7aS)-6,6-dioxo-4-[4-(1,2,4-triazol-1-yl)butanoyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid
CID 70724761
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70739091
(4aR*,7aS*)-1-(methoxyacetyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70740122
1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70744408
(4aR*,7aS*)-1-isobutyl-4-[3-(1H-tetrazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70785406

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 133125913) is 1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is CCC(=O)N1CCN(C(=O)CCn2cncn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is MEPOJCFRIHTCDA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N5O4S/c1-2-13(20)18-5-6-19(12-8-24(22,23)7-11(12)18)14(21)3-4-17-10-15-9-16-17/h9-12H,2-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 355.42 g/mol, XLogP of -1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 133125913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).