(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide

C16H11BrN2O3S — CID 31508611

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
SMILESCN1C(=O)c2ccc(NC(=O)/C=C/c3ccc(Br)s3)cc2C1=O
InChIInChI=1S/C16H11BrN2O3S/c1-19-15(21)11-5-2-9(8-12(11)16(19)22)18-14(20)7-4-10-3-6-13(17)23-10/h2-8H,1H3,(H,18,20)/b7-4+
InChIKeyWQISBPVAMUINPC-QPJJXVBHSA-N
MW391.25 g/mol
LogP3.39
Rot. Bonds3

About (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide (PubChem CID 31508611) has the molecular formula C16H11BrN2O3S and a molecular weight of 391.25 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
PubChem CID31508611
Molecular FormulaC16H11BrN2O3S
Molecular Weight391.25 g/mol
Exact Mass389.97
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
SMILESCN1C(=O)c2ccc(NC(=O)/C=C/c3ccc(Br)s3)cc2C1=O
InChIInChI=1S/C16H11BrN2O3S/c1-19-15(21)11-5-2-9(8-12(11)16(19)22)18-14(20)7-4-10-3-6-13(17)23-10/h2-8H,1H3,(H,18,20)/b7-4+
InChIKeyWQISBPVAMUINPC-QPJJXVBHSA-N
XLogP3.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide (CID 31508611) is (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide is CN1C(=O)c2ccc(NC(=O)/C=C/c3ccc(Br)s3)cc2C1=O.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide?
The InChIKey is WQISBPVAMUINPC-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H11BrN2O3S/c1-19-15(21)11-5-2-9(8-12(11)16(19)22)18-14(20)7-4-10-3-6-13(17)23-10/h2-8H,1H3,(H,18,20)/b7-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide has a molecular weight of 391.25 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide is sourced from PubChem (CID 31508611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).