2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide

C21H19BrN2O3S — CID 4960663

IUPAC2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)c(C(N)=O)c1C
InChIInChI=1S/C21H19BrN2O3S/c1-12-13(2)28-21(19(12)20(23)26)24-18(25)11-27-17-9-8-15(10-16(17)22)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyZAJNDGIVJTURSE-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.91
Rot. Bonds6

About 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide

2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 4960663) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID4960663
Molecular FormulaC21H19BrN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.03
IUPAC Name2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)c(C(N)=O)c1C
InChIInChI=1S/C21H19BrN2O3S/c1-12-13(2)28-21(19(12)20(23)26)24-18(25)11-27-17-9-8-15(10-16(17)22)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyZAJNDGIVJTURSE-UHFFFAOYSA-N
XLogP4.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl-2-[[2-(4-phenylphenoxy)acetyl]amino]thiophene-3-carboxamide
CID 1015549
2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 3482744
methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19217972
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 969209
ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 978741
2-(2-bromo-4-phenylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 2195943
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 19217968
2-[[2-(6-bromonaphthalen-2-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 56501423
2-(2-bromo-4-phenylphenoxy)-N-(4-chlorophenyl)acetamide
CID 4960591
2-[[2-(4-methoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 833532
2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19178695
2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19196783

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide (CID 4960663) is 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide is Cc1sc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)c(C(N)=O)c1C.
What is the InChIKey of 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is ZAJNDGIVJTURSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-12-13(2)28-21(19(12)20(23)26)24-18(25)11-27-17-9-8-15(10-16(17)22)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,23,26)(H,24,25).
What are the key properties of 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 459.37 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 4960663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).