ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate

C17H17NO2S — CID 12856350

IUPACethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\Sc1ccccc1N)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-2-20-17(19)12-16(13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)18/h3-12H,2,18H2,1H3/b16-12-
InChIKeyLFVVYEOQKULBHA-VBKFSLOCSA-N
MW299.40 g/mol
LogP3.97
Rot. Bonds5

About ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate

ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate (PubChem CID 12856350) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate
PubChem CID12856350
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Nameethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\Sc1ccccc1N)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-2-20-17(19)12-16(13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)18/h3-12H,2,18H2,1H3/b16-12-
InChIKeyLFVVYEOQKULBHA-VBKFSLOCSA-N
XLogP3.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4H-1,4-Benzothiazine-2-carboxylic acid, 4-methyl-3-phenyl-, ethyl ester
CID 354059
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
ethyl (E)-3-(2-methylsulfanylanilino)-3-phenylprop-2-enoate
CID 5703827
Ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate
CID 13279548
Ethyl (E)-3-(2-amino-5-(benzylthio)-4-fluorophenyl)acrylate
CID 117746832
Ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate
CID 123589747
Ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176197
ethyl (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoate
CID 162497952
ST024470
CID 595813
Methyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate
CID 12371649
ethyl (E)-3-(2-methylsulfinylanilino)-3-phenylprop-2-enoate
CID 12913080

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate (CID 12856350) is ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate is CCOC(=O)/C=C(\Sc1ccccc1N)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate?
The InChIKey is LFVVYEOQKULBHA-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-20-17(19)12-16(13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)18/h3-12H,2,18H2,1H3/b16-12-.
What are the key properties of ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate?
ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate has a molecular weight of 299.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate is sourced from PubChem (CID 12856350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).