[2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate

C18H9Cl3N2O3S — CID 23882897

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)cc1
InChIInChI=1S/C18H9Cl3N2O3S/c19-10-5-12(20)15-13(6-10)27-17(16(15)21)18(25)26-8-14(24)23-11-3-1-9(7-22)2-4-11/h1-6H,8H2,(H,23,24)
InChIKeyPYKNDOHHNJXLQI-UHFFFAOYSA-N
MW439.71 g/mol
LogP5.53
Rot. Bonds4

About [2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (PubChem CID 23882897) has the molecular formula C18H9Cl3N2O3S and a molecular weight of 439.71 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
PubChem CID23882897
Molecular FormulaC18H9Cl3N2O3S
Molecular Weight439.71 g/mol
Exact Mass437.94
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)cc1
InChIInChI=1S/C18H9Cl3N2O3S/c19-10-5-12(20)15-13(6-10)27-17(16(15)21)18(25)26-8-14(24)23-11-3-1-9(7-22)2-4-11/h1-6H,8H2,(H,23,24)
InChIKeyPYKNDOHHNJXLQI-UHFFFAOYSA-N
XLogP5.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.71
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864602
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
[2-(4-nitroanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3879575
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23989668
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615023
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2353387
[2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847482
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2416131
[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate
CID 3671763
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (CID 23882897) is [2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is N#Cc1ccc(NC(=O)COC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The InChIKey is PYKNDOHHNJXLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3N2O3S/c19-10-5-12(20)15-13(6-10)27-17(16(15)21)18(25)26-8-14(24)23-11-3-1-9(7-22)2-4-11/h1-6H,8H2,(H,23,24).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate has a molecular weight of 439.71 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23882897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).