ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate

C17H17NO3S — CID 9228303

IUPACethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/c2sccc2C)c1
InChIInChI=1S/C17H17NO3S/c1-3-21-17(20)13-5-4-6-14(11-13)18-16(19)8-7-15-12(2)9-10-22-15/h4-11H,3H2,1-2H3,(H,18,19)/b8-7+
InChIKeyRPHNKEZEXVJACA-BQYQJAHWSA-N
MW315.39 g/mol
LogP3.89
Rot. Bonds5

About ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate

ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 9228303) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID9228303
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Nameethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/c2sccc2C)c1
InChIInChI=1S/C17H17NO3S/c1-3-21-17(20)13-5-4-6-14(11-13)18-16(19)8-7-15-12(2)9-10-22-15/h4-11H,3H2,1-2H3,(H,18,19)/b8-7+
InChIKeyRPHNKEZEXVJACA-BQYQJAHWSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.89
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

dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 26695298
ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
CID 890216
ethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 890217
(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9410959
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4138200
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215
ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 17066448
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid
CID 2787757
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate (CID 9228303) is ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)/C=C/c2sccc2C)c1.
What is the InChIKey of ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is RPHNKEZEXVJACA-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-3-21-17(20)13-5-4-6-14(11-13)18-16(19)8-7-15-12(2)9-10-22-15/h4-11H,3H2,1-2H3,(H,18,19)/b8-7+.
What are the key properties of ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate?
ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 315.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 9228303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).