methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate

C18H16N2O5S — CID 3013512

IUPACmethyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate
SMILESCOC(=O)c1ccccc1C(=O)Sc1ccccc1C(=O)NCC(N)=O
InChIInChI=1S/C18H16N2O5S/c1-25-17(23)11-6-2-3-7-12(11)18(24)26-14-9-5-4-8-13(14)16(22)20-10-15(19)21/h2-9H,10H2,1H3,(H2,19,21)(H,20,22)
InChIKeyXKZHYPQCIJYWBY-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.62
Rot. Bonds6

About methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate

methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate (PubChem CID 3013512) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate
PubChem CID3013512
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Namemethyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate
SMILESCOC(=O)c1ccccc1C(=O)Sc1ccccc1C(=O)NCC(N)=O
InChIInChI=1S/C18H16N2O5S/c1-25-17(23)11-6-2-3-7-12(11)18(24)26-14-9-5-4-8-13(14)16(22)20-10-15(19)21/h2-9H,10H2,1H3,(H2,19,21)(H,20,22)
InChIKeyXKZHYPQCIJYWBY-UHFFFAOYSA-N
XLogP1.62
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate?
The IUPAC name of methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate (CID 3013512) is methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate.
What is the SMILES notation for methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate?
The canonical SMILES for methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate is COC(=O)c1ccccc1C(=O)Sc1ccccc1C(=O)NCC(N)=O.
What is the InChIKey of methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate?
The InChIKey is XKZHYPQCIJYWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-25-17(23)11-6-2-3-7-12(11)18(24)26-14-9-5-4-8-13(14)16(22)20-10-15(19)21/h2-9H,10H2,1H3,(H2,19,21)(H,20,22).
What are the key properties of methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate?
methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate has a molecular weight of 372.40 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate is sourced from PubChem (CID 3013512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).