(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid

C28H20BrNO4S — CID 22148475

IUPAC(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C28H20BrNO4S/c29-23-11-5-6-12-25(23)34-20-16-14-19(15-17-20)18-24(28(32)33)30-27(31)22-10-4-7-13-26(22)35-21-8-2-1-3-9-21/h1-18H,(H,30,31)(H,32,33)/b24-18+
InChIKeyXGYNVGCKJMQDAX-HKOYGPOVSA-N
MW546.44 g/mol
LogP7.25
Rot. Bonds8

About (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid

(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid (PubChem CID 22148475) has the molecular formula C28H20BrNO4S and a molecular weight of 546.44 g/mol. Its IUPAC name is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid
PubChem CID22148475
Molecular FormulaC28H20BrNO4S
Molecular Weight546.44 g/mol
Exact Mass545.03
IUPAC Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C28H20BrNO4S/c29-23-11-5-6-12-25(23)34-20-16-14-19(15-17-20)18-24(28(32)33)30-27(31)22-10-4-7-13-26(22)35-21-8-2-1-3-9-21/h1-18H,(H,30,31)(H,32,33)/b24-18+
InChIKeyXGYNVGCKJMQDAX-HKOYGPOVSA-N
XLogP7.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.44
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
CID 22148447
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid
CID 22148164
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid
CID 22148057
3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid
CID 76843388
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(pentanoylamino)prop-2-enoic acid
CID 22148208
N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22148222
3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
CID 6321106
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
CID 58631676
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
CID 22148162
3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid
CID 6321112
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid
CID 22148604

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid (CID 22148475) is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1Sc1ccccc1.
What is the InChIKey of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid?
The InChIKey is XGYNVGCKJMQDAX-HKOYGPOVSA-N. The full InChI is InChI=1S/C28H20BrNO4S/c29-23-11-5-6-12-25(23)34-20-16-14-19(15-17-20)18-24(28(32)33)30-27(31)22-10-4-7-13-26(22)35-21-8-2-1-3-9-21/h1-18H,(H,30,31)(H,32,33)/b24-18+.
What are the key properties of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid?
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid has a molecular weight of 546.44 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 22148475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).