4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide

C18H17BrN2O3S — CID 27770336

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCCc1cccs1
InChIInChI=1S/C18H17BrN2O3S/c19-12-5-6-14-15(11-12)18(24)21(17(14)23)9-1-4-16(22)20-8-7-13-3-2-10-25-13/h2-3,5-6,10-11H,1,4,7-9H2,(H,20,22)
InChIKeyMNKVNLWBCKYVNU-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.25
Rot. Bonds7

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide (PubChem CID 27770336) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
PubChem CID27770336
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCCc1cccs1
InChIInChI=1S/C18H17BrN2O3S/c19-12-5-6-14-15(11-12)18(24)21(17(14)23)9-1-4-16(22)20-8-7-13-3-2-10-25-13/h2-3,5-6,10-11H,1,4,7-9H2,(H,20,22)
InChIKeyMNKVNLWBCKYVNU-UHFFFAOYSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770177
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
CID 46522651
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 55723940
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
CID 108934852
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 108919110
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide
CID 55385257
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 39467985
tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916233
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-butoxypropyl)butanamide
CID 27682905
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide
CID 46512738

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide (CID 27770336) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide is O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCCc1cccs1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The InChIKey is MNKVNLWBCKYVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c19-12-5-6-14-15(11-12)18(24)21(17(14)23)9-1-4-16(22)20-8-7-13-3-2-10-25-13/h2-3,5-6,10-11H,1,4,7-9H2,(H,20,22).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide has a molecular weight of 421.32 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 27770336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).