[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate

C19H16ClN3O4 — CID 94391585

IUPAC[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate
SMILESO=C(COC(=O)c1c(Cl)nc2ccccn12)NC[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C19H16ClN3O4/c20-18-17(23-8-4-3-7-15(23)22-18)19(25)26-11-16(24)21-10-13-9-12-5-1-2-6-14(12)27-13/h1-8,13H,9-11H2,(H,21,24)/t13-/m0/s1
InChIKeyWUCSEZRJBOVRGC-ZDUSSCGKSA-N
MW385.81 g/mol
LogP2.26
Rot. Bonds5

About [2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate

[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 94391585) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is [2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID94391585
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate
SMILESO=C(COC(=O)c1c(Cl)nc2ccccn12)NC[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C19H16ClN3O4/c20-18-17(23-8-4-3-7-15(23)22-18)19(25)26-11-16(24)21-10-13-9-12-5-1-2-6-14(12)27-13/h1-8,13H,9-11H2,(H,21,24)/t13-/m0/s1
InChIKeyWUCSEZRJBOVRGC-ZDUSSCGKSA-N
XLogP2.26
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of [2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate (CID 94391585) is [2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for [2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for [2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate is O=C(COC(=O)c1c(Cl)nc2ccccn12)NC[C@@H]1Cc2ccccc2O1.
What is the InChIKey of [2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is WUCSEZRJBOVRGC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c20-18-17(23-8-4-3-7-15(23)22-18)19(25)26-11-16(24)21-10-13-9-12-5-1-2-6-14(12)27-13/h1-8,13H,9-11H2,(H,21,24)/t13-/m0/s1.
What are the key properties of [2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate?
[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 385.81 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 94391585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).