1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate

C92H91N3O18S — CID 159035073

IUPAC1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate
SMILESCC(=O)c1cccc(NC(=O)Nc2ccccc2C(C)=O)c1.CC(=O)c1ccccc1CC(=O)Cc1ccccc1C(C)=O.CCOC(=O)c1ccc(CCC(=O)Cc2ccccc2C(=O)CC)cc1.COC(=O)c1cccc(CCC(=O)Cc2ccccc2C(=O)OC)c1.COC(=O)c1ccccc1CC(=O)Cc1nccs1
InChIInChI=1S/C22H24O4.C20H20O5.C19H18O3.C17H16N2O3.C14H13NO3S/c1-3-21(24)20-8-6-5-7-18(20)15-19(23)14-11-16-9-12-17(13-10-16)22(25)26-4-2;1-24-19(22)16-8-5-6-14(12-16)10-11-17(21)13-15-7-3-4-9-18(15)20(23)25-2;1-13(20)18-9-5-3-7-15(18)11-17(22)12-16-8-4-6-10-19(16)14(2)21;1-11(20)13-6-5-7-14(10-13)18-17(22)19-16-9-4-3-8-15(16)12(2)21;1-18-14(17)12-5-3-2-4-10(12)8-11(16)9-13-15-6-7-19-13/h5-10,12-13H,3-4,11,14-15H2,1-2H3;3-9,12H,10-11,13H2,1-2H3;3-10H,11-12H2,1-2H3;3-10H,1-2H3,(H2,18,19,22);2-7H,8-9H2,1H3
InChIKeyJVIYSQTWMXDARO-UHFFFAOYSA-N
MW1558.81 g/mol
LogP16.67
Rot. Bonds31

About 1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate

1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate (PubChem CID 159035073) has the molecular formula C92H91N3O18S and a molecular weight of 1558.81 g/mol. Its IUPAC name is 1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate.

Molecular Properties

Compound Name1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate
PubChem CID159035073
Molecular FormulaC92H91N3O18S
Molecular Weight1558.81 g/mol
Exact Mass1557.60
IUPAC Name1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate
SMILESCC(=O)c1cccc(NC(=O)Nc2ccccc2C(C)=O)c1.CC(=O)c1ccccc1CC(=O)Cc1ccccc1C(C)=O.CCOC(=O)c1ccc(CCC(=O)Cc2ccccc2C(=O)CC)cc1.COC(=O)c1cccc(CCC(=O)Cc2ccccc2C(=O)OC)c1.COC(=O)c1ccccc1CC(=O)Cc1nccs1
InChIInChI=1S/C22H24O4.C20H20O5.C19H18O3.C17H16N2O3.C14H13NO3S/c1-3-21(24)20-8-6-5-7-18(20)15-19(23)14-11-16-9-12-17(13-10-16)22(25)26-4-2;1-24-19(22)16-8-5-6-14(12-16)10-11-17(21)13-15-7-3-4-9-18(15)20(23)25-2;1-13(20)18-9-5-3-7-15(18)11-17(22)12-16-8-4-6-10-19(16)14(2)21;1-11(20)13-6-5-7-14(10-13)18-17(22)19-16-9-4-3-8-15(16)12(2)21;1-18-14(17)12-5-3-2-4-10(12)8-11(16)9-13-15-6-7-19-13/h5-10,12-13H,3-4,11,14-15H2,1-2H3;3-9,12H,10-11,13H2,1-2H3;3-10H,11-12H2,1-2H3;3-10H,1-2H3,(H2,18,19,22);2-7H,8-9H2,1H3
InChIKeyJVIYSQTWMXDARO-UHFFFAOYSA-N
XLogP16.67
TPSA312.85 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.81
LogP ≤ 516.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]benzoate
CID 108992396
ethyl 2-[[2-(3-methoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108987542
4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one
CID 105118053
ethyl 2-[[3-(3-methoxycarbonylanilino)-3-oxopropanoyl]amino]benzoate
CID 108956352
ethyl 2-[(3-chlorophenyl)carbamoylamino]benzoate
CID 707725
ethyl 4-[(2-benzoylphenyl)carbamoylamino]benzoate
CID 46859858
methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate
CID 17172094
methyl 2-[(3-ethoxycarbonylphenyl)carbamoylamino]-4-methylthiophene-3-carboxylate
CID 175896622
1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;2-[2-(4-ethynylphenyl)-2-oxoethyl]-N,N-dimethylbenzenesulfonamide;3-[3-[2-(1-methoxyethenyl)phenyl]-2-oxopropyl]benzonitrile;methyl 2-(naphthalen-2-ylcarbamoylamino)benzoate;2-(2-oxo-3-phenylpropyl)benzoic acid
CID 160859144
ethyl 4-[(3-ethylphenyl)carbamoylamino]benzoate
CID 46859843
methyl 3-[(2-ethylbenzoyl)amino]benzoate
CID 81497347
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate?
The IUPAC name of 1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate (CID 159035073) is 1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate.
What is the SMILES notation for 1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate?
The canonical SMILES for 1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate is CC(=O)c1cccc(NC(=O)Nc2ccccc2C(C)=O)c1.CC(=O)c1ccccc1CC(=O)Cc1ccccc1C(C)=O.CCOC(=O)c1ccc(CCC(=O)Cc2ccccc2C(=O)CC)cc1.COC(=O)c1cccc(CCC(=O)Cc2ccccc2C(=O)OC)c1.COC(=O)c1ccccc1CC(=O)Cc1nccs1.
What is the InChIKey of 1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate?
The InChIKey is JVIYSQTWMXDARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4.C20H20O5.C19H18O3.C17H16N2O3.C14H13NO3S/c1-3-21(24)20-8-6-5-7-18(20)15-19(23)14-11-16-9-12-17(13-10-16)22(25)26-4-2;1-24-19(22)16-8-5-6-14(12-16)10-11-17(21)13-15-7-3-4-9-18(15)20(23)25-2;1-13(20)18-9-5-3-7-15(18)11-17(22)12-16-8-4-6-10-19(16)14(2)21;1-11(20)13-6-5-7-14(10-13)18-17(22)19-16-9-4-3-8-15(16)12(2)21;1-18-14(17)12-5-3-2-4-10(12)8-11(16)9-13-15-6-7-19-13/h5-10,12-13H,3-4,11,14-15H2,1-2H3;3-9,12H,10-11,13H2,1-2H3;3-10H,11-12H2,1-2H3;3-10H,1-2H3,(H2,18,19,22);2-7H,8-9H2,1H3.
What are the key properties of 1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate?
1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate has a molecular weight of 1558.81 g/mol, XLogP of 16.67, 31 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;ethyl 4-[3-oxo-4-(2-propanoylphenyl)butyl]benzoate;methyl 2-[4-(3-methoxycarbonylphenyl)-2-oxobutyl]benzoate;methyl 2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]benzoate is sourced from PubChem (CID 159035073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).