2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone

C13H17N3O3S — CID 100709826

IUPAC2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESC[C@H]1CN(C(=O)N2CCc3cnccc32)CCS1(=O)=O
InChIInChI=1S/C13H17N3O3S/c1-10-9-15(6-7-20(10,18)19)13(17)16-5-3-11-8-14-4-2-12(11)16/h2,4,8,10H,3,5-7,9H2,1H3/t10-/m0/s1
InChIKeyXEPQODAMPHGNSK-JTQLQIEISA-N
MW295.36 g/mol
LogP0.68
Rot. Bonds

About 2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone

2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone (PubChem CID 100709826) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
PubChem CID100709826
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESC[C@H]1CN(C(=O)N2CCc3cnccc32)CCS1(=O)=O
InChIInChI=1S/C13H17N3O3S/c1-10-9-15(6-7-20(10,18)19)13(17)16-5-3-11-8-14-4-2-12(11)16/h2,4,8,10H,3,5-7,9H2,1H3/t10-/m0/s1
InChIKeyXEPQODAMPHGNSK-JTQLQIEISA-N
XLogP0.68
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of 2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone (CID 100709826) is 2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for 2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for 2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone is C[C@H]1CN(C(=O)N2CCc3cnccc32)CCS1(=O)=O.
What is the InChIKey of 2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is XEPQODAMPHGNSK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-10-9-15(6-7-20(10,18)19)13(17)16-5-3-11-8-14-4-2-12(11)16/h2,4,8,10H,3,5-7,9H2,1H3/t10-/m0/s1.
What are the key properties of 2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 295.36 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 100709826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).