methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate

C18H15BrN2O5S — CID 26705037

IUPACmethyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C18H15BrN2O5S/c1-26-18(25)15-13(6-8-27-15)20-14(22)3-2-7-21-16(23)11-5-4-10(19)9-12(11)17(21)24/h4-6,8-9H,2-3,7H2,1H3,(H,20,22)
InChIKeyHAPSCMUXSZTYPR-UHFFFAOYSA-N
MW451.30 g/mol
LogP3.31
Rot. Bonds6

About methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate

methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate (PubChem CID 26705037) has the molecular formula C18H15BrN2O5S and a molecular weight of 451.30 g/mol. Its IUPAC name is methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
PubChem CID26705037
Molecular FormulaC18H15BrN2O5S
Molecular Weight451.30 g/mol
Exact Mass449.99
IUPAC Namemethyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C18H15BrN2O5S/c1-26-18(25)15-13(6-8-27-15)20-14(22)3-2-7-21-16(23)11-5-4-10(19)9-12(11)17(21)24/h4-6,8-9H,2-3,7H2,1H3,(H,20,22)
InChIKeyHAPSCMUXSZTYPR-UHFFFAOYSA-N
XLogP3.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
CID 17426187
methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate
CID 17413995
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide
CID 30430903
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,4-dimethylphenyl)butanamide
CID 30426290
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-chloro-2-methylphenyl)butanamide
CID 30427994
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,6-dimethylphenyl)butanamide
CID 30433870
3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid
CID 108730221
4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 30439511
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide
CID 55497012
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 33229147
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate (CID 26705037) is methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate?
The InChIKey is HAPSCMUXSZTYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5S/c1-26-18(25)15-13(6-8-27-15)20-14(22)3-2-7-21-16(23)11-5-4-10(19)9-12(11)17(21)24/h4-6,8-9H,2-3,7H2,1H3,(H,20,22).
What are the key properties of methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate?
methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate has a molecular weight of 451.30 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 26705037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).