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

C15H22N4O3S — CID 70706255

IUPAC1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
SMILESCCC(=O)N1CCN(Cc2cnc(C)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H22N4O3S/c1-3-15(20)19-5-4-18(8-12-6-16-11(2)17-7-12)13-9-23(21,22)10-14(13)19/h6-7,13-14H,3-5,8-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyFMRGQEWOPRKFRN-UONOGXRCSA-N
MW338.43 g/mol
LogP0.00
Rot. Bonds3

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

1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one (PubChem CID 70706255) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
PubChem CID70706255
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
SMILESCCC(=O)N1CCN(Cc2cnc(C)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H22N4O3S/c1-3-15(20)19-5-4-18(8-12-6-16-11(2)17-7-12)13-9-23(21,22)10-14(13)19/h6-7,13-14H,3-5,8-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyFMRGQEWOPRKFRN-UONOGXRCSA-N
XLogP0.00
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 ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one?
The IUPAC name of 1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one (CID 70706255) is 1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one is CCC(=O)N1CCN(Cc2cnc(C)nc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one?
The InChIKey is FMRGQEWOPRKFRN-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-3-15(20)19-5-4-18(8-12-6-16-11(2)17-7-12)13-9-23(21,22)10-14(13)19/h6-7,13-14H,3-5,8-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one?
1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one has a molecular weight of 338.43 g/mol, XLogP of 0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one is sourced from PubChem (CID 70706255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).