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

C13H16BrNO2S — CID 111470029

IUPAC3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
SMILESO=C(C=Cc1cc(Br)cs1)NC1CCC(O)CC1
InChIInChI=1S/C13H16BrNO2S/c14-9-7-12(18-8-9)5-6-13(17)15-10-1-3-11(16)4-2-10/h5-8,10-11,16H,1-4H2,(H,15,17)
InChIKeyGQNVWVZAQPZZOR-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.94
Rot. Bonds3

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

3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide (PubChem CID 111470029) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
PubChem CID111470029
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
SMILESO=C(C=Cc1cc(Br)cs1)NC1CCC(O)CC1
InChIInChI=1S/C13H16BrNO2S/c14-9-7-12(18-8-9)5-6-13(17)15-10-1-3-11(16)4-2-10/h5-8,10-11,16H,1-4H2,(H,15,17)
InChIKeyGQNVWVZAQPZZOR-UHFFFAOYSA-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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Related Compounds

3-(4-bromothiophen-2-yl)-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 71983157
(E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide
CID 96565317
(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
(E)-3-(4-bromothiophen-2-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride
CID 44534034
3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide
CID 71987845
3-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 74880395
(E)-3-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389280
(E)-N-(4-hydroxycyclohexyl)-3-(2-methylphenyl)prop-2-enamide
CID 43389166
4-bromo-N-cyclopropylthiophene-2-carboxamide
CID 110763428
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43388724
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 75430049

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide?
The IUPAC name of 3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide (CID 111470029) is 3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide is O=C(C=Cc1cc(Br)cs1)NC1CCC(O)CC1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide?
The InChIKey is GQNVWVZAQPZZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-9-7-12(18-8-9)5-6-13(17)15-10-1-3-11(16)4-2-10/h5-8,10-11,16H,1-4H2,(H,15,17).
What are the key properties of 3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide?
3-(4-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 3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide is sourced from PubChem (CID 111470029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).