(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide

C13H16BrNO2S — CID 43388713

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NC1CCC(O)CC1
InChIInChI=1S/C13H16BrNO2S/c14-12-7-5-11(18-12)6-8-13(17)15-9-1-3-10(16)4-2-9/h5-10,16H,1-4H2,(H,15,17)/b8-6+
InChIKeyGDPWOPALQFKKBF-SOFGYWHQSA-N
MW330.25 g/mol
LogP2.94
Rot. Bonds3

About (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide (PubChem CID 43388713) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
PubChem CID43388713
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NC1CCC(O)CC1
InChIInChI=1S/C13H16BrNO2S/c14-12-7-5-11(18-12)6-8-13(17)15-9-1-3-10(16)4-2-9/h5-10,16H,1-4H2,(H,15,17)/b8-6+
InChIKeyGDPWOPALQFKKBF-SOFGYWHQSA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide (CID 43388713) is (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)NC1CCC(O)CC1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide?
The InChIKey is GDPWOPALQFKKBF-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-12-7-5-11(18-12)6-8-13(17)15-9-1-3-10(16)4-2-9/h5-10,16H,1-4H2,(H,15,17)/b8-6+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide has a molecular weight of 330.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide is sourced from PubChem (CID 43388713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).