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

C23H18BrNO4S — CID 76843388

IUPAC3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid
SMILESO=C(CSc1ccccc1)NC(=Cc1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C23H18BrNO4S/c24-19-8-4-5-9-21(19)29-17-12-10-16(11-13-17)14-20(23(27)28)25-22(26)15-30-18-6-2-1-3-7-18/h1-14H,15H2,(H,25,26)(H,27,28)
InChIKeyCCPZMURTJDWTDZ-UHFFFAOYSA-N
MW484.37 g/mol
LogP5.58
Rot. Bonds8

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

3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid (PubChem CID 76843388) has the molecular formula C23H18BrNO4S and a molecular weight of 484.37 g/mol. Its IUPAC name is 3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid
PubChem CID76843388
Molecular FormulaC23H18BrNO4S
Molecular Weight484.37 g/mol
Exact Mass483.01
IUPAC Name3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid
SMILESO=C(CSc1ccccc1)NC(=Cc1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C23H18BrNO4S/c24-19-8-4-5-9-21(19)29-17-12-10-16(11-13-17)14-20(23(27)28)25-22(26)15-30-18-6-2-1-3-7-18/h1-14H,15H2,(H,25,26)(H,27,28)
InChIKeyCCPZMURTJDWTDZ-UHFFFAOYSA-N
XLogP5.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(pentanoylamino)prop-2-enoic acid
CID 22148208
3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
CID 6321106
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid
CID 22148475
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
CID 22148162
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
CID 58631676
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
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid
CID 58631855
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid
CID 22148260
(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
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid
CID 58631687

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid (CID 76843388) is 3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid is O=C(CSc1ccccc1)NC(=Cc1ccc(Oc2ccccc2Br)cc1)C(=O)O.
What is the InChIKey of 3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid?
The InChIKey is CCPZMURTJDWTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO4S/c24-19-8-4-5-9-21(19)29-17-12-10-16(11-13-17)14-20(23(27)28)25-22(26)15-30-18-6-2-1-3-7-18/h1-14H,15H2,(H,25,26)(H,27,28).
What are the key properties of 3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid?
3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid has a molecular weight of 484.37 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid is sourced from PubChem (CID 76843388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).