2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

C16H23N3O3S — CID 95189835

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)C[C@H]1CCS(=O)(=O)C1)C2
InChIInChI=1S/C16H23N3O3S/c1-11(2)5-15-17-7-13-8-19(9-14(13)18-15)16(20)6-12-3-4-23(21,22)10-12/h7,11-12H,3-6,8-10H2,1-2H3/t12-/m1/s1
InChIKeyNAUDOCRPWIUMNU-GFCCVEGCSA-N
MW337.45 g/mol
LogP1.34
Rot. Bonds4

About 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (PubChem CID 95189835) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
PubChem CID95189835
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)C[C@H]1CCS(=O)(=O)C1)C2
InChIInChI=1S/C16H23N3O3S/c1-11(2)5-15-17-7-13-8-19(9-14(13)18-15)16(20)6-12-3-4-23(21,22)10-12/h7,11-12H,3-6,8-10H2,1-2H3/t12-/m1/s1
InChIKeyNAUDOCRPWIUMNU-GFCCVEGCSA-N
XLogP1.34
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (CID 95189835) is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is CC(C)Cc1ncc2c(n1)CN(C(=O)C[C@H]1CCS(=O)(=O)C1)C2.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The InChIKey is NAUDOCRPWIUMNU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-11(2)5-15-17-7-13-8-19(9-14(13)18-15)16(20)6-12-3-4-23(21,22)10-12/h7,11-12H,3-6,8-10H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone has a molecular weight of 337.45 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 95189835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).