(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one

C14H18BrNO2S — CID 75407941

IUPAC(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOCC1CCN(C(=O)/C=C/c2cc(Br)cs2)CC1
InChIInChI=1S/C14H18BrNO2S/c1-18-9-11-4-6-16(7-5-11)14(17)3-2-13-8-12(15)10-19-13/h2-3,8,10-11H,4-7,9H2,1H3/b3-2+
InChIKeyUQXBTKWYLGXTEK-NSCUHMNNSA-N
MW344.27 g/mol
LogP3.41
Rot. Bonds4

About (E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 75407941) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID75407941
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOCC1CCN(C(=O)/C=C/c2cc(Br)cs2)CC1
InChIInChI=1S/C14H18BrNO2S/c1-18-9-11-4-6-16(7-5-11)14(17)3-2-13-8-12(15)10-19-13/h2-3,8,10-11H,4-7,9H2,1H3/b3-2+
InChIKeyUQXBTKWYLGXTEK-NSCUHMNNSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.41
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

1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 75430049
1-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 91943340
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one
CID 126775081
(E)-4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129370986
(2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 107030318
(E)-3-(4-bromothiophen-2-yl)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one
CID 102602991
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789
3-(4-bromothiophen-2-yl)-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 71983157
3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 77048336
3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide
CID 71870751
(2-amino-1,3-thiazol-4-yl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977856
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 79683796

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 75407941) is (E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one is COCC1CCN(C(=O)/C=C/c2cc(Br)cs2)CC1.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UQXBTKWYLGXTEK-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-18-9-11-4-6-16(7-5-11)14(17)3-2-13-8-12(15)10-19-13/h2-3,8,10-11H,4-7,9H2,1H3/b3-2+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 344.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 75407941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).