[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

C22H28N2O5S — CID 4590028

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C22H28N2O5S/c1-3-23-22(27)24-20(25)14(2)28-21(26)19-17(13-30-15-9-5-4-6-10-15)16-11-7-8-12-18(16)29-19/h7-8,11-12,14-15H,3-6,9-10,13H2,1-2H3,(H2,23,24,25,27)
InChIKeyGYAISFCJOYHMMO-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.39
Rot. Bonds7

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 4590028) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID4590028
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C22H28N2O5S/c1-3-23-22(27)24-20(25)14(2)28-21(26)19-17(13-30-15-9-5-4-6-10-15)16-11-7-8-12-18(16)29-19/h7-8,11-12,14-15H,3-6,9-10,13H2,1-2H3,(H2,23,24,25,27)
InChIKeyGYAISFCJOYHMMO-UHFFFAOYSA-N
XLogP4.39
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-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

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 4590028) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is CCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccccc2c1CSC1CCCCC1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is GYAISFCJOYHMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-3-23-22(27)24-20(25)14(2)28-21(26)19-17(13-30-15-9-5-4-6-10-15)16-11-7-8-12-18(16)29-19/h7-8,11-12,14-15H,3-6,9-10,13H2,1-2H3,(H2,23,24,25,27).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4590028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).