(E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C56H44Br4O4S4 — CID 139071939

IUPAC(E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1ccc(Br)cc1.Cc1ccsc1/C=C/C(=O)c1ccc(Br)cc1.Cc1ccsc1/C=C/C(=O)c1ccc(Br)cc1.Cc1ccsc1/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/4C14H11BrOS/c4*1-10-8-9-17-14(10)7-6-13(16)11-2-4-12(15)5-3-11/h4*2-9H,1H3/b4*7-6+
InChIKeyBRRWEDVFMQARRQ-TUINGRDOSA-N
MW1228.85 g/mol
LogP18.86
Rot. Bonds12

About (E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 139071939) has the molecular formula C56H44Br4O4S4 and a molecular weight of 1228.85 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID139071939
Molecular FormulaC56H44Br4O4S4
Molecular Weight1228.85 g/mol
Exact Mass1223.89
IUPAC Name(E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1ccc(Br)cc1.Cc1ccsc1/C=C/C(=O)c1ccc(Br)cc1.Cc1ccsc1/C=C/C(=O)c1ccc(Br)cc1.Cc1ccsc1/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/4C14H11BrOS/c4*1-10-8-9-17-14(10)7-6-13(16)11-2-4-12(15)5-3-11/h4*2-9H,1H3/b4*7-6+
InChIKeyBRRWEDVFMQARRQ-TUINGRDOSA-N
XLogP18.86
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.85
LogP ≤ 518.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6054672
(E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6313161
(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 17022741
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 66704273
(E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559242
(E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60635971
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
1-(4-bromophenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 3110690

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 139071939) is (E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1/C=C/C(=O)c1ccc(Br)cc1.Cc1ccsc1/C=C/C(=O)c1ccc(Br)cc1.Cc1ccsc1/C=C/C(=O)c1ccc(Br)cc1.Cc1ccsc1/C=C/C(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is BRRWEDVFMQARRQ-TUINGRDOSA-N. The full InChI is InChI=1S/4C14H11BrOS/c4*1-10-8-9-17-14(10)7-6-13(16)11-2-4-12(15)5-3-11/h4*2-9H,1H3/b4*7-6+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 1228.85 g/mol, XLogP of 18.86, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 139071939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).