(E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one

C14H10Br2OS — CID 19571019

IUPAC(E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(C(=O)/C=C/c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C14H10Br2OS/c1-9-3-2-4-10(7-9)13(17)6-5-11-8-12(15)14(16)18-11/h2-8H,1H3/b6-5+
InChIKeyCWERWTXYKQFFAO-AATRIKPKSA-N
MW386.11 g/mol
LogP5.48
Rot. Bonds3

About (E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one

(E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one (PubChem CID 19571019) has the molecular formula C14H10Br2OS and a molecular weight of 386.11 g/mol. Its IUPAC name is (E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one
PubChem CID19571019
Molecular FormulaC14H10Br2OS
Molecular Weight386.11 g/mol
Exact Mass383.88
IUPAC Name(E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(C(=O)/C=C/c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C14H10Br2OS/c1-9-3-2-4-10(7-9)13(17)6-5-11-8-12(15)14(16)18-11/h2-8H,1H3/b6-5+
InChIKeyCWERWTXYKQFFAO-AATRIKPKSA-N
XLogP5.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.11
LogP ≤ 55.48
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-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557336
(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19568997
(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19569577
(E)-3-(5-bromo-2-fluorophenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571082
3-(3-acetylphenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 123185506
tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate
CID 67205495
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
(E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 8858055
3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 19807213
(E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid
CID 11220150
3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
CID 71366312

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one (CID 19571019) is (E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one is Cc1cccc(C(=O)/C=C/c2cc(Br)c(Br)s2)c1.
What is the InChIKey of (E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is CWERWTXYKQFFAO-AATRIKPKSA-N. The full InChI is InChI=1S/C14H10Br2OS/c1-9-3-2-4-10(7-9)13(17)6-5-11-8-12(15)14(16)18-11/h2-8H,1H3/b6-5+.
What are the key properties of (E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one?
(E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 386.11 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19571019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).