(E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one

C16H15BrOS — CID 19545219

IUPAC(E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
SMILESCCCc1ccc(C(=O)/C=C/c2ccccc2Br)s1
InChIInChI=1S/C16H15BrOS/c1-2-5-13-9-11-16(19-13)15(18)10-8-12-6-3-4-7-14(12)17/h3-4,6-11H,2,5H2,1H3/b10-8+
InChIKeyUZSKVPCZCDZLST-CSKARUKUSA-N
MW335.27 g/mol
LogP5.36
Rot. Bonds5

About (E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one

(E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19545219) has the molecular formula C16H15BrOS and a molecular weight of 335.27 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
PubChem CID19545219
Molecular FormulaC16H15BrOS
Molecular Weight335.27 g/mol
Exact Mass334.00
IUPAC Name(E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
SMILESCCCc1ccc(C(=O)/C=C/c2ccccc2Br)s1
InChIInChI=1S/C16H15BrOS/c1-2-5-13-9-11-16(19-13)15(18)10-8-12-6-3-4-7-14(12)17/h3-4,6-11H,2,5H2,1H3/b10-8+
InChIKeyUZSKVPCZCDZLST-CSKARUKUSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.27
LogP ≤ 55.36
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-(5-methylthiophen-2-yl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545186
(E)-3-(2,4-dichlorophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545087
(E)-3-(1-methylpyrazol-3-yl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545170
(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 8833223
(E)-3-(2-ethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 60503498
methyl 5-propylthiophene-2-carboxylate
CID 14933665
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545202
3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 76858951
3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 5062474
(Z)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 92956762
(E)-1-(5-bromothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8833211

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one (CID 19545219) is (E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one is CCCc1ccc(C(=O)/C=C/c2ccccc2Br)s1.
What is the InChIKey of (E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is UZSKVPCZCDZLST-CSKARUKUSA-N. The full InChI is InChI=1S/C16H15BrOS/c1-2-5-13-9-11-16(19-13)15(18)10-8-12-6-3-4-7-14(12)17/h3-4,6-11H,2,5H2,1H3/b10-8+.
What are the key properties of (E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 335.27 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19545219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).