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

C14H22N4O3S — CID 70782703

IUPAC[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCCCN1CCN(C(=O)c2cnn(C)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H22N4O3S/c1-3-4-17-5-6-18(13-10-22(20,21)9-12(13)17)14(19)11-7-15-16(2)8-11/h7-8,12-13H,3-6,9-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyLPYVQMGQMCRTID-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]-(1-methylpyrazol-4-yl)methanone

[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 70782703) 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]-(1-methylpyrazol-4-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]-(1-methylpyrazol-4-yl)methanone
PubChem CID70782703
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]-(1-methylpyrazol-4-yl)methanone
SMILESCCCN1CCN(C(=O)c2cnn(C)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H22N4O3S/c1-3-4-17-5-6-18(13-10-22(20,21)9-12(13)17)14(19)11-7-15-16(2)8-11/h7-8,12-13H,3-6,9-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyLPYVQMGQMCRTID-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]-(1-methylpyrazol-4-yl)methanone with MolForge

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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]-(1-methylpyrazol-4-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]-(1-methylpyrazol-4-yl)methanone (CID 70782703) is [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methylpyrazol-4-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]-(1-methylpyrazol-4-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]-(1-methylpyrazol-4-yl)methanone is CCCN1CCN(C(=O)c2cnn(C)c2)[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]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is LPYVQMGQMCRTID-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-3-4-17-5-6-18(13-10-22(20,21)9-12(13)17)14(19)11-7-15-16(2)8-11/h7-8,12-13H,3-6,9-10H2,1-2H3/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]-(1-methylpyrazol-4-yl)methanone?
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methylpyrazol-4-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]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 70782703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).