ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

C19H14BrN3O5S — CID 5191221

IUPACethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)c(C#N)c1C
InChIInChI=1S/C19H14BrN3O5S/c1-3-28-19(27)16-9(2)12(7-21)17(29-16)22-14(24)8-23-13-5-4-10(20)6-11(13)15(25)18(23)26/h4-6H,3,8H2,1-2H3,(H,22,24)
InChIKeyKOYSZUPMBAMYTJ-UHFFFAOYSA-N
MW476.31 g/mol
LogP3.04
Rot. Bonds5

About ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 5191221) has the molecular formula C19H14BrN3O5S and a molecular weight of 476.31 g/mol. Its IUPAC name is ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID5191221
Molecular FormulaC19H14BrN3O5S
Molecular Weight476.31 g/mol
Exact Mass474.98
IUPAC Nameethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)c(C#N)c1C
InChIInChI=1S/C19H14BrN3O5S/c1-3-28-19(27)16-9(2)12(7-21)17(29-16)22-14(24)8-23-13-5-4-10(20)6-11(13)15(25)18(23)26/h4-6H,3,8H2,1-2H3,(H,22,24)
InChIKeyKOYSZUPMBAMYTJ-UHFFFAOYSA-N
XLogP3.04
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 55327356
ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1191383
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120
ethyl 5-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 4199458
ethyl 4-cyano-5-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16848206
2-(5-bromo-2,3-dioxoindol-1-yl)-N-butylacetamide
CID 61485417
ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate
CID 16838066
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 17047226
ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 17314592
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 5191221) is ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)c(C#N)c1C.
What is the InChIKey of ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is KOYSZUPMBAMYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O5S/c1-3-28-19(27)16-9(2)12(7-21)17(29-16)22-14(24)8-23-13-5-4-10(20)6-11(13)15(25)18(23)26/h4-6H,3,8H2,1-2H3,(H,22,24).
What are the key properties of ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 476.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 5191221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).