3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid

C30H26N2O5S — CID 67429786

IUPAC3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(COC(=O)c2ccccc2)ccc1[C@@H](C)Oc1c(C(=O)O)sc(-c2cnc3ccccn23)c1C
InChIInChI=1S/C30H26N2O5S/c1-18-15-21(17-36-30(35)22-9-5-4-6-10-22)12-13-23(18)20(3)37-26-19(2)27(38-28(26)29(33)34)24-16-31-25-11-7-8-14-32(24)25/h4-16,20H,17H2,1-3H3,(H,33,34)/t20-/m1/s1
InChIKeyRERXBMXEDMMAQV-HXUWFJFHSA-N
MW526.61 g/mol
LogP6.87
Rot. Bonds8

About 3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid

3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid (PubChem CID 67429786) has the molecular formula C30H26N2O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is 3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid
PubChem CID67429786
Molecular FormulaC30H26N2O5S
Molecular Weight526.61 g/mol
Exact Mass526.16
IUPAC Name3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(COC(=O)c2ccccc2)ccc1[C@@H](C)Oc1c(C(=O)O)sc(-c2cnc3ccccn23)c1C
InChIInChI=1S/C30H26N2O5S/c1-18-15-21(17-36-30(35)22-9-5-4-6-10-22)12-13-23(18)20(3)37-26-19(2)27(38-28(26)29(33)34)24-16-31-25-11-7-8-14-32(24)25/h4-16,20H,17H2,1-3H3,(H,33,34)/t20-/m1/s1
InChIKeyRERXBMXEDMMAQV-HXUWFJFHSA-N
XLogP6.87
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid (CID 67429786) is 3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid is Cc1cc(COC(=O)c2ccccc2)ccc1[C@@H](C)Oc1c(C(=O)O)sc(-c2cnc3ccccn23)c1C.
What is the InChIKey of 3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid?
The InChIKey is RERXBMXEDMMAQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H26N2O5S/c1-18-15-21(17-36-30(35)22-9-5-4-6-10-22)12-13-23(18)20(3)37-26-19(2)27(38-28(26)29(33)34)24-16-31-25-11-7-8-14-32(24)25/h4-16,20H,17H2,1-3H3,(H,33,34)/t20-/m1/s1.
What are the key properties of 3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid?
3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid has a molecular weight of 526.61 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[4-(benzoyloxymethyl)-2-methylphenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 67429786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).