[2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

C22H18Br2N2O6S — CID 23878484

IUPAC[2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc(Br)cc2Br)cc1OC
InChIInChI=1S/C22H18Br2N2O6S/c1-30-17-9-13(16(10-18(17)31-2)26-21(28)19-4-3-7-33-19)22(29)32-11-20(27)25-15-6-5-12(23)8-14(15)24/h3-10H,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyQRTBXQLOVRDEKX-UHFFFAOYSA-N
MW598.27 g/mol
LogP5.34
Rot. Bonds8

About [2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

[2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (PubChem CID 23878484) has the molecular formula C22H18Br2N2O6S and a molecular weight of 598.27 g/mol. Its IUPAC name is [2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
PubChem CID23878484
Molecular FormulaC22H18Br2N2O6S
Molecular Weight598.27 g/mol
Exact Mass595.93
IUPAC Name[2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc(Br)cc2Br)cc1OC
InChIInChI=1S/C22H18Br2N2O6S/c1-30-17-9-13(16(10-18(17)31-2)26-21(28)19-4-3-7-33-19)22(29)32-11-20(27)25-15-6-5-12(23)8-14(15)24/h3-10H,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyQRTBXQLOVRDEKX-UHFFFAOYSA-N
XLogP5.34
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.27
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23849455
(2-amino-2-oxoethyl) 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2623709
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 25037754
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23966770
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2530909
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 4299184
N-[2-[(2-aminoacetyl)amino]-4,5-dimethoxyphenyl]thiophene-2-carboxamide
CID 39184898
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2448432
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2448127
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2460043
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23992650
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 5-bromo-2-hydroxybenzoate
CID 25102395

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (CID 23878484) is [2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc(Br)cc2Br)cc1OC.
What is the InChIKey of [2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The InChIKey is QRTBXQLOVRDEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N2O6S/c1-30-17-9-13(16(10-18(17)31-2)26-21(28)19-4-3-7-33-19)22(29)32-11-20(27)25-15-6-5-12(23)8-14(15)24/h3-10H,11H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
[2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate has a molecular weight of 598.27 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 23878484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).