[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

C16H15NO3S2 — CID 7549886

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCSc1cccc(NC(=O)COC(=O)/C=C/c2ccsc2)c1
InChIInChI=1S/C16H15NO3S2/c1-21-14-4-2-3-13(9-14)17-15(18)10-20-16(19)6-5-12-7-8-22-11-12/h2-9,11H,10H2,1H3,(H,17,18)/b6-5+
InChIKeyRIEAHXDFRBLTNX-AATRIKPKSA-N
MW333.43 g/mol
LogP3.67
Rot. Bonds6

About [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7549886) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID7549886
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCSc1cccc(NC(=O)COC(=O)/C=C/c2ccsc2)c1
InChIInChI=1S/C16H15NO3S2/c1-21-14-4-2-3-13(9-14)17-15(18)10-20-16(19)6-5-12-7-8-22-11-12/h2-9,11H,10H2,1H3,(H,17,18)/b6-5+
InChIKeyRIEAHXDFRBLTNX-AATRIKPKSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549957
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823175
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740335
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567306
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845993
[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549863
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953297
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549850
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567637
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549846
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213361
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7549886) is [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is CSc1cccc(NC(=O)COC(=O)/C=C/c2ccsc2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is RIEAHXDFRBLTNX-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15NO3S2/c1-21-14-4-2-3-13(9-14)17-15(18)10-20-16(19)6-5-12-7-8-22-11-12/h2-9,11H,10H2,1H3,(H,17,18)/b6-5+.
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 333.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7549886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).