[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate

C20H13BrO3S — CID 3547433

IUPAC[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate
SMILESO=C(C=Cc1cccs1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H13BrO3S/c21-16-7-3-15(4-8-16)20(23)24-17-9-5-14(6-10-17)19(22)12-11-18-2-1-13-25-18/h1-13H
InChIKeyKGTIKUYYDJOREQ-UHFFFAOYSA-N
MW413.29 g/mol
LogP5.63
Rot. Bonds5

About [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate

[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate (PubChem CID 3547433) has the molecular formula C20H13BrO3S and a molecular weight of 413.29 g/mol. Its IUPAC name is [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate
PubChem CID3547433
Molecular FormulaC20H13BrO3S
Molecular Weight413.29 g/mol
Exact Mass411.98
IUPAC Name[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate
SMILESO=C(C=Cc1cccs1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H13BrO3S/c21-16-7-3-15(4-8-16)20(23)24-17-9-5-14(6-10-17)19(22)12-11-18-2-1-13-25-18/h1-13H
InChIKeyKGTIKUYYDJOREQ-UHFFFAOYSA-N
XLogP5.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.29
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate
CID 4555687
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 139219860
(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 139219859
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] morpholine-4-carboxylate
CID 6266771
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
(Z)-1-(6-methoxynaphthalen-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 92909536
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 52694949
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124996
(4-methoxyphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 137442894
(4-methylphenyl) 3-thiophen-2-ylprop-2-enoate
CID 4202391

Frequently Asked Questions

What is the IUPAC name of [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate?
The IUPAC name of [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate (CID 3547433) is [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate?
The canonical SMILES for [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate is O=C(C=Cc1cccs1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate?
The InChIKey is KGTIKUYYDJOREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrO3S/c21-16-7-3-15(4-8-16)20(23)24-17-9-5-14(6-10-17)19(22)12-11-18-2-1-13-25-18/h1-13H.
What are the key properties of [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate?
[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate has a molecular weight of 413.29 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate is sourced from PubChem (CID 3547433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).