ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate

C21H17Cl2NO3S — CID 22780012

IUPACethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cccs2)cc1
InChIInChI=1S/C21H17Cl2NO3S/c1-2-27-21(26)14-8-10-15(11-9-14)24(20(25)19-7-4-12-28-19)13-16-17(22)5-3-6-18(16)23/h3-12H,2,13H2,1H3
InChIKeyCVTWGNNFIPYJGN-UHFFFAOYSA-N
MW434.34 g/mol
LogP6.08
Rot. Bonds6

About ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate

ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate (PubChem CID 22780012) has the molecular formula C21H17Cl2NO3S and a molecular weight of 434.34 g/mol. Its IUPAC name is ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate
PubChem CID22780012
Molecular FormulaC21H17Cl2NO3S
Molecular Weight434.34 g/mol
Exact Mass433.03
IUPAC Nameethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cccs2)cc1
InChIInChI=1S/C21H17Cl2NO3S/c1-2-27-21(26)14-8-10-15(11-9-14)24(20(25)19-7-4-12-28-19)13-16-17(22)5-3-6-18(16)23/h3-12H,2,13H2,1H3
InChIKeyCVTWGNNFIPYJGN-UHFFFAOYSA-N
XLogP6.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate (CID 22780012) is ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2cccs2)cc1.
What is the InChIKey of ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate?
The InChIKey is CVTWGNNFIPYJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3S/c1-2-27-21(26)14-8-10-15(11-9-14)24(20(25)19-7-4-12-28-19)13-16-17(22)5-3-6-18(16)23/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate?
ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate has a molecular weight of 434.34 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 22780012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).