[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

C19H20N2O4S — CID 2583621

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C19H20N2O4S/c1-13-2-8-16(9-3-13)26-11-10-18(23)25-12-17(22)21-15-6-4-14(5-7-15)19(20)24/h2-9H,10-12H2,1H3,(H2,20,24)(H,21,22)
InChIKeyHSXFAUUWXIXBBV-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.76
Rot. Bonds8

About [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 2583621) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID2583621
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C19H20N2O4S/c1-13-2-8-16(9-3-13)26-11-10-18(23)25-12-17(22)21-15-6-4-14(5-7-15)19(20)24/h2-9H,10-12H2,1H3,(H2,20,24)(H,21,22)
InChIKeyHSXFAUUWXIXBBV-UHFFFAOYSA-N
XLogP2.76
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
N-[4-[2-(4-methylphenyl)sulfonylacetyl]phenyl]acetamide
CID 975327
N-tert-butyl-4-{[(phenylsulfanyl)acetyl]amino}benzamide
CID 976447
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2378597
[2-(4-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3949499
[2-[2-(Cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4843435
N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide
CID 5336534
N-(4-{3-[4-(methylsulfanyl)phenyl]acryloyl}phenyl)butanamide
CID 6266149
[2-[2-(Cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 9440091
[(4-Carbamoylphenyl)carbamoyl]methyl 2-[2-(4-methylphenyl)ethenesulfonamido]acetate
CID 16291902
N-{4-[(3-methylbutyl)carbamoyl]phenyl}-5,6-dihydro-1,4-oxathiine-2-carboxamide
CID 20954849
N-[4-({[4-(Methylsulfanyl)phenyl]methyl}carbamoyl)phenyl]-5,6-dihydro-1,4-oxathiine-2-carboxamide
CID 20954901

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 2583621) is [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is HSXFAUUWXIXBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13-2-8-16(9-3-13)26-11-10-18(23)25-12-17(22)21-15-6-4-14(5-7-15)19(20)24/h2-9H,10-12H2,1H3,(H2,20,24)(H,21,22).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 372.45 g/mol, XLogP of 2.76, 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-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 2583621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).