[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate

C16H14BrNO4S — CID 24980344

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C16H14BrNO4S/c1-10-2-4-11(5-3-10)16(21)18-8-15(20)22-9-12(19)13-6-7-14(17)23-13/h2-7H,8-9H2,1H3,(H,18,21)
InChIKeyQLIDTRAFABUXQI-UHFFFAOYSA-N
MW396.26 g/mol
LogP2.97
Rot. Bonds6

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate (PubChem CID 24980344) has the molecular formula C16H14BrNO4S and a molecular weight of 396.26 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
PubChem CID24980344
Molecular FormulaC16H14BrNO4S
Molecular Weight396.26 g/mol
Exact Mass394.98
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C16H14BrNO4S/c1-10-2-4-11(5-3-10)16(21)18-8-15(20)22-9-12(19)13-6-7-14(17)23-13/h2-7H,8-9H2,1H3,(H,18,21)
InChIKeyQLIDTRAFABUXQI-UHFFFAOYSA-N
XLogP2.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

{2-[(Thiophene-2-carbonyl)-amino]-acetylamino}-acetic acid 2-oxo-2-phenyl-ethyl ester
CID 1619081
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate
CID 2428898
Phenacyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2578853
(2-Oxo-2-thiophen-2-ylethyl) 2-benzamidoacetate
CID 3154684
2-Oxo-2-(2-thienyl)ethyl ({[(4-methylbenzoyl)amino]acetyl}amino)acetate
CID 1614532
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4544969
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 2-benzamidoacetate
CID 8246087
[(Thiophene-2-carbonyl)-amino]-acetic acid 2-oxo-2-phenyl-ethyl ester
CID 3116656
[2-(Benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-bromophenyl)acetate
CID 2490615
[2-(5-Bromothiophen-2-yl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 2549400
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 8409732

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate (CID 24980344) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
The InChIKey is QLIDTRAFABUXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4S/c1-10-2-4-11(5-3-10)16(21)18-8-15(20)22-9-12(19)13-6-7-14(17)23-13/h2-7H,8-9H2,1H3,(H,18,21).
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate has a molecular weight of 396.26 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate is sourced from PubChem (CID 24980344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).