[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C18H17BrO4S — CID 7790856

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)c(C)s1
InChIInChI=1S/C18H17BrO4S/c1-11-9-15(12(2)24-11)16(20)7-8-18(22)23-10-17(21)13-3-5-14(19)6-4-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyDLPOQUCMBDCQSV-UHFFFAOYSA-N
MW409.30 g/mol
LogP4.52
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 7790856) has the molecular formula C18H17BrO4S and a molecular weight of 409.30 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID7790856
Molecular FormulaC18H17BrO4S
Molecular Weight409.30 g/mol
Exact Mass408.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)c(C)s1
InChIInChI=1S/C18H17BrO4S/c1-11-9-15(12(2)24-11)16(20)7-8-18(22)23-10-17(21)13-3-5-14(19)6-4-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyDLPOQUCMBDCQSV-UHFFFAOYSA-N
XLogP4.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9457911
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18282884
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9457909
(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9464807
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 41239539
ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7400180
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306375
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-bromo-2-methylanilino)-4-oxobutanoate
CID 3446480
[2-(cyclopentylamino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400150
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18286411
[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790854

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 7790856) is [2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)c(C)s1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is DLPOQUCMBDCQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4S/c1-11-9-15(12(2)24-11)16(20)7-8-18(22)23-10-17(21)13-3-5-14(19)6-4-13/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 409.30 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 7790856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).