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

C14H24N6O3S — CID 70785406

IUPAC1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCC(C)CN1CCN(C(=O)CCn2cnnn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H24N6O3S/c1-11(2)7-18-5-6-20(13-9-24(22,23)8-12(13)18)14(21)3-4-19-10-15-16-17-19/h10-13H,3-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyZNXCCKWPHOWSTL-OLZOCXBDSA-N
MW356.45 g/mol
LogP-0.97
Rot. Bonds5

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

1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 70785406) has the molecular formula C14H24N6O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID70785406
Molecular FormulaC14H24N6O3S
Molecular Weight356.45 g/mol
Exact Mass356.16
IUPAC Name1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCC(C)CN1CCN(C(=O)CCn2cnnn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H24N6O3S/c1-11(2)7-18-5-6-20(13-9-24(22,23)8-12(13)18)14(21)3-4-19-10-15-16-17-19/h10-13H,3-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyZNXCCKWPHOWSTL-OLZOCXBDSA-N
XLogP-0.97
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[4-(1H-tetrazol-1-yl)butanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70727620
(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-(3-methyl-2-buten-1-yl)-4-[3-(1H-tetrazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70787770
3-(2-Methylpropylsulfonyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72143049
(4aR*,7aS*)-1-isobutyl-4-(1H-tetrazol-1-ylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72919197
3-(2-methylpropylsulfonyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736560
3-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736561
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(tetrazol-1-yl)acetamide
CID 110852994
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(tetrazol-1-yl)acetamide
CID 110853797

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one (CID 70785406) is 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one is CC(C)CN1CCN(C(=O)CCn2cnnn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is ZNXCCKWPHOWSTL-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H24N6O3S/c1-11(2)7-18-5-6-20(13-9-24(22,23)8-12(13)18)14(21)3-4-19-10-15-16-17-19/h10-13H,3-9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 356.45 g/mol, XLogP of -0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 70785406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).