(E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

C14H11BrO2S — CID 139070112

IUPAC(E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2sccc2Br)cc1
InChIInChI=1S/C14H11BrO2S/c1-17-11-5-2-10(3-6-11)4-7-13(16)14-12(15)8-9-18-14/h2-9H,1H3/b7-4+
InChIKeyAUIFYAPNCVTHAD-QPJJXVBHSA-N
MW323.21 g/mol
LogP4.42
Rot. Bonds4

About (E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 139070112) has the molecular formula C14H11BrO2S and a molecular weight of 323.21 g/mol. Its IUPAC name is (E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID139070112
Molecular FormulaC14H11BrO2S
Molecular Weight323.21 g/mol
Exact Mass321.97
IUPAC Name(E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2sccc2Br)cc1
InChIInChI=1S/C14H11BrO2S/c1-17-11-5-2-10(3-6-11)4-7-13(16)14-12(15)8-9-18-14/h2-9H,1H3/b7-4+
InChIKeyAUIFYAPNCVTHAD-QPJJXVBHSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 139071517
1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 4139296
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
(E)-3-(4-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 169042141
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 12680387
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
3-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one
CID 69251799
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 139070112) is (E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2sccc2Br)cc1.
What is the InChIKey of (E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is AUIFYAPNCVTHAD-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H11BrO2S/c1-17-11-5-2-10(3-6-11)4-7-13(16)14-12(15)8-9-18-14/h2-9H,1H3/b7-4+.
What are the key properties of (E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 323.21 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139070112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).