(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

C15H13BrOS — CID 7973231

IUPAC(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(Br)cc2)c(C)s1
InChIInChI=1S/C15H13BrOS/c1-10-9-14(11(2)18-10)15(17)8-5-12-3-6-13(16)7-4-12/h3-9H,1-2H3/b8-5+
InChIKeyLOLLISXFABUVOA-VMPITWQZSA-N
MW321.24 g/mol
LogP5.02
Rot. Bonds3

About (E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (PubChem CID 7973231) has the molecular formula C15H13BrOS and a molecular weight of 321.24 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
PubChem CID7973231
Molecular FormulaC15H13BrOS
Molecular Weight321.24 g/mol
Exact Mass319.99
IUPAC Name(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(Br)cc2)c(C)s1
InChIInChI=1S/C15H13BrOS/c1-10-9-14(11(2)18-10)15(17)8-5-12-3-6-13(16)7-4-12/h3-9H,1-2H3/b8-5+
InChIKeyLOLLISXFABUVOA-VMPITWQZSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.24
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8727394
(E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359486
(2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 127041913
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 9448472
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 66667100
(E)-3-(4-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 75539269
1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556920
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
CID 14987263
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19556882

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (CID 7973231) is (E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2ccc(Br)cc2)c(C)s1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The InChIKey is LOLLISXFABUVOA-VMPITWQZSA-N. The full InChI is InChI=1S/C15H13BrOS/c1-10-9-14(11(2)18-10)15(17)8-5-12-3-6-13(16)7-4-12/h3-9H,1-2H3/b8-5+.
What are the key properties of (E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one has a molecular weight of 321.24 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 7973231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).