[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate

C21H19ClN2O5S — CID 4306172

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O5S/c1-12(19(25)24-21(27)23-2)28-20(26)18-16(15-5-3-4-6-17(15)29-18)11-30-14-9-7-13(22)8-10-14/h3-10,12H,11H2,1-2H3,(H2,23,24,25,27)
InChIKeyKOUNATJCCLCRBB-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.38
Rot. Bonds6

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 4306172) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID4306172
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O5S/c1-12(19(25)24-21(27)23-2)28-20(26)18-16(15-5-3-4-6-17(15)29-18)11-30-14-9-7-13(22)8-10-14/h3-10,12H,11H2,1-2H3,(H2,23,24,25,27)
InChIKeyKOUNATJCCLCRBB-UHFFFAOYSA-N
XLogP4.38
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 4306172) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate is CNC(=O)NC(=O)C(C)OC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is KOUNATJCCLCRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-12(19(25)24-21(27)23-2)28-20(26)18-16(15-5-3-4-6-17(15)29-18)11-30-14-9-7-13(22)8-10-14/h3-10,12H,11H2,1-2H3,(H2,23,24,25,27).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 446.91 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4306172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).