[2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C18H18N2O4S — CID 2096345

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C18H18N2O4S/c19-18(23)13-6-8-14(9-7-13)20-16(21)12-24-17(22)10-11-25-15-4-2-1-3-5-15/h1-9H,10-12H2,(H2,19,23)(H,20,21)
InChIKeyMGXDIWSOTZZTQC-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.45
Rot. Bonds8

About [2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2096345) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2096345
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C18H18N2O4S/c19-18(23)13-6-8-14(9-7-13)20-16(21)12-24-17(22)10-11-25-15-4-2-1-3-5-15/h1-9H,10-12H2,(H2,19,23)(H,20,21)
InChIKeyMGXDIWSOTZZTQC-UHFFFAOYSA-N
XLogP2.45
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2096345) is [2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is NC(=O)c1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is MGXDIWSOTZZTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c19-18(23)13-6-8-14(9-7-13)20-16(21)12-24-17(22)10-11-25-15-4-2-1-3-5-15/h1-9H,10-12H2,(H2,19,23)(H,20,21).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 358.42 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2096345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).