[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate

C21H18N4O5 — CID 16576111

IUPAC[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate
SMILESN#Cc1oc2ccccc2c1NC(=O)COC(=O)CNC(=O)NCc1ccccc1
InChIInChI=1S/C21H18N4O5/c22-10-17-20(15-8-4-5-9-16(15)30-17)25-18(26)13-29-19(27)12-24-21(28)23-11-14-6-2-1-3-7-14/h1-9H,11-13H2,(H,25,26)(H2,23,24,28)
InChIKeyWUSIRDDSCSVCSQ-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.29
Rot. Bonds7

About [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate

[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate (PubChem CID 16576111) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate.

Molecular Properties

Compound Name[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate
PubChem CID16576111
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate
SMILESN#Cc1oc2ccccc2c1NC(=O)COC(=O)CNC(=O)NCc1ccccc1
InChIInChI=1S/C21H18N4O5/c22-10-17-20(15-8-4-5-9-16(15)30-17)25-18(26)13-29-19(27)12-24-21(28)23-11-14-6-2-1-3-7-14/h1-9H,11-13H2,(H,25,26)(H2,23,24,28)
InChIKeyWUSIRDDSCSVCSQ-UHFFFAOYSA-N
XLogP2.29
TPSA133.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate?
The IUPAC name of [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate (CID 16576111) is [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate.
What is the SMILES notation for [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate?
The canonical SMILES for [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate is N#Cc1oc2ccccc2c1NC(=O)COC(=O)CNC(=O)NCc1ccccc1.
What is the InChIKey of [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate?
The InChIKey is WUSIRDDSCSVCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c22-10-17-20(15-8-4-5-9-16(15)30-17)25-18(26)13-29-19(27)12-24-21(28)23-11-14-6-2-1-3-7-14/h1-9H,11-13H2,(H,25,26)(H2,23,24,28).
What are the key properties of [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate?
[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate has a molecular weight of 406.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate is sourced from PubChem (CID 16576111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).