[2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate

C20H14BrNO4S — CID 43029130

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2cccs2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H14BrNO4S/c21-15-7-3-13(4-8-15)17(23)12-26-20(25)14-5-9-16(10-6-14)22-19(24)18-2-1-11-27-18/h1-11H,12H2,(H,22,24)
InChIKeySNUQCSNCFIKHJK-UHFFFAOYSA-N
MW444.31 g/mol
LogP4.80
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate

[2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 43029130) has the molecular formula C20H14BrNO4S and a molecular weight of 444.31 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
PubChem CID43029130
Molecular FormulaC20H14BrNO4S
Molecular Weight444.31 g/mol
Exact Mass442.98
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2cccs2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H14BrNO4S/c21-15-7-3-13(4-8-15)17(23)12-26-20(25)14-5-9-16(10-6-14)22-19(24)18-2-1-11-27-18/h1-11H,12H2,(H,22,24)
InChIKeySNUQCSNCFIKHJK-UHFFFAOYSA-N
XLogP4.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866
2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate
CID 18122532
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815212
prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate
CID 47110953
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815244
N-[4-[2-(4-ethylphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxamide
CID 19645321
2-acetamidoethyl 4-(thiophene-2-carbonylamino)benzoate
CID 9441875
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662292
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide
CID 31515825
2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
CID 4164579
(2-oxo-2-thiophen-2-ylethyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646710

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate (CID 43029130) is [2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate is O=C(COC(=O)c1ccc(NC(=O)c2cccs2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is SNUQCSNCFIKHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO4S/c21-15-7-3-13(4-8-15)17(23)12-26-20(25)14-5-9-16(10-6-14)22-19(24)18-2-1-11-27-18/h1-11H,12H2,(H,22,24).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 444.31 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 43029130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).