ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate

C18H19NO3S — CID 12913080

IUPACethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccccc1S(C)=O)c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-3-22-18(20)13-16(14-9-5-4-6-10-14)19-15-11-7-8-12-17(15)23(2)21/h4-13,19H,3H2,1-2H3/b16-13+
InChIKeyRKQUXXRYQRETTM-DTQAZKPQSA-N
MW329.42 g/mol
LogP3.44
Rot. Bonds6

About ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate

ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate (PubChem CID 12913080) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate
PubChem CID12913080
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Nameethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccccc1S(C)=O)c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-3-22-18(20)13-16(14-9-5-4-6-10-14)19-15-11-7-8-12-17(15)23(2)21/h4-13,19H,3H2,1-2H3/b16-13+
InChIKeyRKQUXXRYQRETTM-DTQAZKPQSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
CID 360308
2-(methylsulfanyl)ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
CID 2937268
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 5687134
2,5-Dihydro-4-methyl-2-phenyl-1,5-benzothiazepine-3-carboxylic acid, methyl ester
CID 13763167
Ethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
CID 615591
4H-1,4-Benzothiazine-2-carboxylic acid, 4-methyl-3-phenyl-, ethyl ester
CID 354059
methyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
CID 713501
ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
CID 713529
2-ethoxyethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
CID 3245722
Methyl 4-methyl-1,1-dioxo-2-phenyl-2,5-dihydro-1lambda6,5-benzothiazepine-3-carboxylate
CID 13763171
Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
CID 623799
[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2343248

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate (CID 12913080) is ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate is CCOC(=O)/C=C(/Nc1ccccc1S(C)=O)c1ccccc1.
What is the InChIKey of ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate?
The InChIKey is RKQUXXRYQRETTM-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-3-22-18(20)13-16(14-9-5-4-6-10-14)19-15-11-7-8-12-17(15)23(2)21/h4-13,19H,3H2,1-2H3/b16-13+.
What are the key properties of ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate?
ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate has a molecular weight of 329.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate is sourced from PubChem (CID 12913080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).