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

C15H22N4O3S — CID 70778959

IUPAC[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCCCN1CCN(C(=O)c2cncnc2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H22N4O3S/c1-3-4-18-5-6-19(14-9-23(21,22)8-13(14)18)15(20)12-7-16-10-17-11(12)2/h7,10,13-14H,3-6,8-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyAUGQJCQPNBMMAC-KGLIPLIRSA-N
MW338.43 g/mol
LogP0.12
Rot. Bonds3

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

[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 70778959) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 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]-(4-methylpyrimidin-5-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]-(4-methylpyrimidin-5-yl)methanone
PubChem CID70778959
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCCCN1CCN(C(=O)c2cncnc2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H22N4O3S/c1-3-4-18-5-6-19(14-9-23(21,22)8-13(14)18)15(20)12-7-16-10-17-11(12)2/h7,10,13-14H,3-6,8-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyAUGQJCQPNBMMAC-KGLIPLIRSA-N
XLogP0.12
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.12
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]-(4-methylpyrimidin-5-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]-(4-methylpyrimidin-5-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]-(4-methylpyrimidin-5-yl)methanone (CID 70778959) is [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-methylpyrimidin-5-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]-(4-methylpyrimidin-5-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]-(4-methylpyrimidin-5-yl)methanone is CCCN1CCN(C(=O)c2cncnc2C)[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]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is AUGQJCQPNBMMAC-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-3-4-18-5-6-19(14-9-23(21,22)8-13(14)18)15(20)12-7-16-10-17-11(12)2/h7,10,13-14H,3-6,8-9H2,1-2H3/t13-,14+/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]-(4-methylpyrimidin-5-yl)methanone?
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 338.43 g/mol, XLogP of 0.12, 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]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 70778959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).