[2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C16H13BrClNO4S — CID 42967054

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)s1)Nc1ccccc1Br
InChIInChI=1S/C16H13BrClNO4S/c17-10-3-1-2-4-11(10)19-15(21)9-23-16(22)8-5-12(20)13-6-7-14(18)24-13/h1-4,6-7H,5,8-9H2,(H,19,21)
InChIKeyXVSSZIVGOTUZPI-UHFFFAOYSA-N
MW430.71 g/mol
LogP4.31
Rot. Bonds7

About [2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 42967054) has the molecular formula C16H13BrClNO4S and a molecular weight of 430.71 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID42967054
Molecular FormulaC16H13BrClNO4S
Molecular Weight430.71 g/mol
Exact Mass428.94
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)s1)Nc1ccccc1Br
InChIInChI=1S/C16H13BrClNO4S/c17-10-3-1-2-4-11(10)19-15(21)9-23-16(22)8-5-12(20)13-6-7-14(18)24-13/h1-4,6-7H,5,8-9H2,(H,19,21)
InChIKeyXVSSZIVGOTUZPI-UHFFFAOYSA-N
XLogP4.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.71
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238274
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7618205
[2-(2-acetylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583449
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238018
[2-(3-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238266
(2-benzamido-2-oxoethyl) 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583505
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 42966409
[2-(3-acetylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238256
[2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197888
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583346
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238287
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238039

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 42967054) is [2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(Cl)s1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is XVSSZIVGOTUZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO4S/c17-10-3-1-2-4-11(10)19-15(21)9-23-16(22)8-5-12(20)13-6-7-14(18)24-13/h1-4,6-7H,5,8-9H2,(H,19,21).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 430.71 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 42967054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).