methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate

C15H11Cl2NO3S — CID 998138

IUPACmethyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C15H11Cl2NO3S/c1-21-15(20)14-12(7-8-22-14)18-13(19)6-5-9-10(16)3-2-4-11(9)17/h2-8H,1H3,(H,18,19)/b6-5+
InChIKeyWFJSYTNCVIRTKT-AATRIKPKSA-N
MW356.23 g/mol
LogP4.49
Rot. Bonds4

About methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate

methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate (PubChem CID 998138) has the molecular formula C15H11Cl2NO3S and a molecular weight of 356.23 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
PubChem CID998138
Molecular FormulaC15H11Cl2NO3S
Molecular Weight356.23 g/mol
Exact Mass354.98
IUPAC Namemethyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C15H11Cl2NO3S/c1-21-15(20)14-12(7-8-22-14)18-13(19)6-5-9-10(16)3-2-4-11(9)17/h2-8H,1H3,(H,18,19)/b6-5+
InChIKeyWFJSYTNCVIRTKT-AATRIKPKSA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate (CID 998138) is methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The InChIKey is WFJSYTNCVIRTKT-AATRIKPKSA-N. The full InChI is InChI=1S/C15H11Cl2NO3S/c1-21-15(20)14-12(7-8-22-14)18-13(19)6-5-9-10(16)3-2-4-11(9)17/h2-8H,1H3,(H,18,19)/b6-5+.
What are the key properties of methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate has a molecular weight of 356.23 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 998138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).