phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C23H20BrNO3S — CID 126614932

IUPACphenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCC(=O)SC(=Cc1cc(C)n(-c2ccc(Br)cc2)c1C)C(=O)Oc1ccccc1
InChIInChI=1S/C23H20BrNO3S/c1-15-13-18(16(2)25(15)20-11-9-19(24)10-12-20)14-22(29-17(3)26)23(27)28-21-7-5-4-6-8-21/h4-14H,1-3H3
InChIKeyHAUODRXWWPMVBR-UHFFFAOYSA-N
MW470.39 g/mol
LogP6.08
Rot. Bonds5

About phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 126614932) has the molecular formula C23H20BrNO3S and a molecular weight of 470.39 g/mol. Its IUPAC name is phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namephenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID126614932
Molecular FormulaC23H20BrNO3S
Molecular Weight470.39 g/mol
Exact Mass469.03
IUPAC Namephenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCC(=O)SC(=Cc1cc(C)n(-c2ccc(Br)cc2)c1C)C(=O)Oc1ccccc1
InChIInChI=1S/C23H20BrNO3S/c1-15-13-18(16(2)25(15)20-11-9-19(24)10-12-20)14-22(29-17(3)26)23(27)28-21-7-5-4-6-8-21/h4-14H,1-3H3
InChIKeyHAUODRXWWPMVBR-UHFFFAOYSA-N
XLogP6.08
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 126614911
phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 126614947
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 7063212
1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde
CID 4772525
N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3377882
(2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 94837990
(E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 21215997
1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 81259364
[4-[2,5-dimethyl-3-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 96843766
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
4-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1269359
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 16510274

Frequently Asked Questions

What is the IUPAC name of phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 126614932) is phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is CC(=O)SC(=Cc1cc(C)n(-c2ccc(Br)cc2)c1C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is HAUODRXWWPMVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO3S/c1-15-13-18(16(2)25(15)20-11-9-19(24)10-12-20)14-22(29-17(3)26)23(27)28-21-7-5-4-6-8-21/h4-14H,1-3H3.
What are the key properties of phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 470.39 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 126614932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).