[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone

C14H22N4O3S — CID 70710878

IUPAC[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCCCN1CCN(C(=O)c2ccnn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H22N4O3S/c1-3-6-17-7-8-18(13-10-22(20,21)9-12(13)17)14(19)11-4-5-15-16(11)2/h4-5,12-13H,3,6-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyKJYHJMHEUKDGST-OLZOCXBDSA-N
MW326.42 g/mol
LogP-0.25
Rot. Bonds3

About [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone

[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 70710878) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID70710878
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCCCN1CCN(C(=O)c2ccnn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H22N4O3S/c1-3-6-17-7-8-18(13-10-22(20,21)9-12(13)17)14(19)11-4-5-15-16(11)2/h4-5,12-13H,3,6-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyKJYHJMHEUKDGST-OLZOCXBDSA-N
XLogP-0.25
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(1-propyl-1H-pyrazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70707893
(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70708730
[(4aR,7aS)-4-(2-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
CID 70715211
(4aR*,7aS*)-1-propyl-4-(1H-pyrazol-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70735823
8-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-methyl-1lambda~6~-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione
CID 91923788
4-Methyl-8-[(1-methyl-1H-pyrazol-5-YL)carbonyl]-1lambda~6~-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione
CID 91923787
1-[2-(Dimethylamino)ethyl]-3-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 110876730
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(1-propyl-1H-pyrazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70726808
(4aR*,7aS*)-1-(3-methylbutanoyl)-4-[(1-methyl-1H-pyrazol-3-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70773717
N-{2-[(dimethylamino)sulfonyl]ethyl}-1-isopropyl-1H-pyrazole-3-carboxamide
CID 77097546
(2-Cyclopentylpyrazol-3-yl)-(3-ethylsulfonylazetidin-1-yl)methanone
CID 128646669
N-ethylsulfonyl-2-propan-2-ylpyrazole-3-carboxamide
CID 136515728

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone (CID 70710878) is [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone is CCCN1CCN(C(=O)c2ccnn2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is KJYHJMHEUKDGST-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-3-6-17-7-8-18(13-10-22(20,21)9-12(13)17)14(19)11-4-5-15-16(11)2/h4-5,12-13H,3,6-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone?
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 326.42 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 70710878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).