2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C29H28N4O4S — CID 118551882

IUPAC2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCS(=O)(=O)CC1
InChIInChI=1S/C29H28N4O4S/c30-19-22-17-21(3-6-28(22)37-24-8-15-38(34,35)16-9-24)29-25-18-27(32-26(25)7-10-31-29)20-1-4-23(5-2-20)33-11-13-36-14-12-33/h1-7,10,17-18,24,32H,8-9,11-16H2
InChIKeyVMGCVJDZFZIRDE-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.56
Rot. Bonds5

About 2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 118551882) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
PubChem CID118551882
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Name2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCS(=O)(=O)CC1
InChIInChI=1S/C29H28N4O4S/c30-19-22-17-21(3-6-28(22)37-24-8-15-38(34,35)16-9-24)29-25-18-27(32-26(25)7-10-31-29)20-1-4-23(5-2-20)33-11-13-36-14-12-33/h1-7,10,17-18,24,32H,8-9,11-16H2
InChIKeyVMGCVJDZFZIRDE-UHFFFAOYSA-N
XLogP4.56
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 118551882) is 2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The InChIKey is VMGCVJDZFZIRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c30-19-22-17-21(3-6-28(22)37-24-8-15-38(34,35)16-9-24)29-25-18-27(32-26(25)7-10-31-29)20-1-4-23(5-2-20)33-11-13-36-14-12-33/h1-7,10,17-18,24,32H,8-9,11-16H2.
What are the key properties of 2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 528.63 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118551882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).