[(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane

C35H38N4O5S — CID 143264278

IUPAC[(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane
SMILESCC.Cc1ccc(CCC(=O)O[C@@H]2CC(n3cnc4c(-c5cccs5)cc(N)nc43)OC2COC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H32N4O5S.C2H6/c1-20-5-9-22(10-6-20)11-14-30(38)42-25-17-29(41-26(25)18-40-33(39)23-12-7-21(2)8-13-23)37-19-35-31-24(27-4-3-15-43-27)16-28(34)36-32(31)37;1-2/h3-10,12-13,15-16,19,25-26,29H,11,14,17-18H2,1-2H3,(H2,34,36);1-2H3/t25-,26?,29?;/m1./s1
InChIKeyNGZLBSZMCJURFU-GMIXDOLISA-N
MW626.78 g/mol
LogP7.07
Rot. Bonds9

About [(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane

[(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane (PubChem CID 143264278) has the molecular formula C35H38N4O5S and a molecular weight of 626.78 g/mol. Its IUPAC name is [(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane.

Molecular Properties

Compound Name[(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane
PubChem CID143264278
Molecular FormulaC35H38N4O5S
Molecular Weight626.78 g/mol
Exact Mass626.26
IUPAC Name[(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane
SMILESCC.Cc1ccc(CCC(=O)O[C@@H]2CC(n3cnc4c(-c5cccs5)cc(N)nc43)OC2COC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H32N4O5S.C2H6/c1-20-5-9-22(10-6-20)11-14-30(38)42-25-17-29(41-26(25)18-40-33(39)23-12-7-21(2)8-13-23)37-19-35-31-24(27-4-3-15-43-27)16-28(34)36-32(31)37;1-2/h3-10,12-13,15-16,19,25-26,29H,11,14,17-18H2,1-2H3,(H2,34,36);1-2H3/t25-,26?,29?;/m1./s1
InChIKeyNGZLBSZMCJURFU-GMIXDOLISA-N
XLogP7.07
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane?
The IUPAC name of [(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane (CID 143264278) is [(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane.
What is the SMILES notation for [(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane?
The canonical SMILES for [(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane is CC.Cc1ccc(CCC(=O)O[C@@H]2CC(n3cnc4c(-c5cccs5)cc(N)nc43)OC2COC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane?
The InChIKey is NGZLBSZMCJURFU-GMIXDOLISA-N. The full InChI is InChI=1S/C33H32N4O5S.C2H6/c1-20-5-9-22(10-6-20)11-14-30(38)42-25-17-29(41-26(25)18-40-33(39)23-12-7-21(2)8-13-23)37-19-35-31-24(27-4-3-15-43-27)16-28(34)36-32(31)37;1-2/h3-10,12-13,15-16,19,25-26,29H,11,14,17-18H2,1-2H3,(H2,34,36);1-2H3/t25-,26?,29?;/m1./s1.
What are the key properties of [(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane?
[(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane has a molecular weight of 626.78 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(5-amino-7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-3-[3-(4-methylphenyl)propanoyloxy]oxolan-2-yl]methyl 4-methylbenzoate;ethane is sourced from PubChem (CID 143264278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).