3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one

C25H27N5O3S — CID 67078439

IUPAC3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(CC2CCS(=O)(=O)CC2)c2cc(-c3cnc4[nH]ccc4c3)cnc2n1C1=CCCCC1
InChIInChI=1S/C25H27N5O3S/c31-25-29(16-17-7-10-34(32,33)11-8-17)22-13-20(19-12-18-6-9-26-23(18)27-14-19)15-28-24(22)30(25)21-4-2-1-3-5-21/h4,6,9,12-15,17H,1-3,5,7-8,10-11,16H2,(H,26,27)
InChIKeyVFSGPROKPKFFLB-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.98
Rot. Bonds4

About 3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one

3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one (PubChem CID 67078439) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one
PubChem CID67078439
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(CC2CCS(=O)(=O)CC2)c2cc(-c3cnc4[nH]ccc4c3)cnc2n1C1=CCCCC1
InChIInChI=1S/C25H27N5O3S/c31-25-29(16-17-7-10-34(32,33)11-8-17)22-13-20(19-12-18-6-9-26-23(18)27-14-19)15-28-24(22)30(25)21-4-2-1-3-5-21/h4,6,9,12-15,17H,1-3,5,7-8,10-11,16H2,(H,26,27)
InChIKeyVFSGPROKPKFFLB-UHFFFAOYSA-N
XLogP3.98
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one (CID 67078439) is 3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one is O=c1n(CC2CCS(=O)(=O)CC2)c2cc(-c3cnc4[nH]ccc4c3)cnc2n1C1=CCCCC1.
What is the InChIKey of 3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is VFSGPROKPKFFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c31-25-29(16-17-7-10-34(32,33)11-8-17)22-13-20(19-12-18-6-9-26-23(18)27-14-19)15-28-24(22)30(25)21-4-2-1-3-5-21/h4,6,9,12-15,17H,1-3,5,7-8,10-11,16H2,(H,26,27).
What are the key properties of 3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one?
3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 477.59 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 67078439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).