N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide

C19H13Cl3N2O3S — CID 21211528

IUPACN-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C19H13Cl3N2O3S/c20-13-8-15(22)16(9-14(13)21)27-10-18(25)23-11-3-5-12(6-4-11)24-19(26)17-2-1-7-28-17/h1-9H,10H2,(H,23,25)(H,24,26)
InChIKeyXZZZEAMAKDXKDF-UHFFFAOYSA-N
MW455.75 g/mol
LogP5.98
Rot. Bonds6

About N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide

N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 21211528) has the molecular formula C19H13Cl3N2O3S and a molecular weight of 455.75 g/mol. Its IUPAC name is N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide
PubChem CID21211528
Molecular FormulaC19H13Cl3N2O3S
Molecular Weight455.75 g/mol
Exact Mass453.97
IUPAC NameN-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C19H13Cl3N2O3S/c20-13-8-15(22)16(9-14(13)21)27-10-18(25)23-11-3-5-12(6-4-11)24-19(26)17-2-1-7-28-17/h1-9H,10H2,(H,23,25)(H,24,26)
InChIKeyXZZZEAMAKDXKDF-UHFFFAOYSA-N
XLogP5.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.75
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(2-chlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 2994859
N-(4-aminophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 29274448
N-(4-acetylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1047129
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235
N-(4-chloro-3-methoxyphenyl)thiophene-2-carboxamide
CID 107271770
N-[(1S)-1-thiophen-2-ylethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7918061
N-[4-[(2-cyclopentyloxyacetyl)amino]phenyl]thiophene-2-carboxamide
CID 51102607
N-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31520800
N-[2-methoxy-4-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 17117567
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one
CID 60625178
N-(2-iodophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 21212586

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide (CID 21211528) is N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide is O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is XZZZEAMAKDXKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O3S/c20-13-8-15(22)16(9-14(13)21)27-10-18(25)23-11-3-5-12(6-4-11)24-19(26)17-2-1-7-28-17/h1-9H,10H2,(H,23,25)(H,24,26).
What are the key properties of N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide?
N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 455.75 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 21211528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).