[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate

C22H17NO6 — CID 9080174

IUPAC[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cc(=O)c2ccccc2o1)c1cc2ccccc2o1
InChIInChI=1S/C22H17NO6/c1-13(19-10-14-6-2-4-8-17(14)28-19)23-21(25)12-27-22(26)20-11-16(24)15-7-3-5-9-18(15)29-20/h2-11,13H,12H2,1H3,(H,23,25)/t13-/m0/s1
InChIKeyNKKHUDSAYBRZBS-ZDUSSCGKSA-N
MW391.38 g/mol
LogP3.57
Rot. Bonds5

About [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 9080174) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID9080174
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cc(=O)c2ccccc2o1)c1cc2ccccc2o1
InChIInChI=1S/C22H17NO6/c1-13(19-10-14-6-2-4-8-17(14)28-19)23-21(25)12-27-22(26)20-11-16(24)15-7-3-5-9-18(15)29-20/h2-11,13H,12H2,1H3,(H,23,25)/t13-/m0/s1
InChIKeyNKKHUDSAYBRZBS-ZDUSSCGKSA-N
XLogP3.57
TPSA98.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288295
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577469
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080390
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290575
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-oxochromene-2-carboxylate
CID 8867757
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 9342634
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 9014368
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] cyclopentanecarboxylate
CID 9202178
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581736
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567555
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286406
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664503

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 9080174) is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate is C[C@H](NC(=O)COC(=O)c1cc(=O)c2ccccc2o1)c1cc2ccccc2o1.
What is the InChIKey of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is NKKHUDSAYBRZBS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17NO6/c1-13(19-10-14-6-2-4-8-17(14)28-19)23-21(25)12-27-22(26)20-11-16(24)15-7-3-5-9-18(15)29-20/h2-11,13H,12H2,1H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 391.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 9080174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).