(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

C26H31BrClN3OS — CID 44534034

IUPAC(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
SMILESCl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3cc(Br)cs3)CC1)CC2
InChIInChI=1S/C26H30BrN3OS.ClH/c27-23-16-25(32-18-23)7-8-26(31)29-24-5-2-19(3-6-24)9-12-30-13-10-21-4-1-20(17-28)15-22(21)11-14-30;/h1,4,7-8,15-16,18-19,24H,2-3,5-6,9-14H2,(H,29,31);1H/b8-7+;
InChIKeyWYHXEZXQYOFNIW-USRGLUTNSA-N
MW548.98 g/mol
LogP5.98
Rot. Bonds6

About (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

(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 (PubChem CID 44534034) has the molecular formula C26H31BrClN3OS and a molecular weight of 548.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44534034
Molecular FormulaC26H31BrClN3OS
Molecular Weight548.98 g/mol
Exact Mass547.11
IUPAC Name(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
SMILESCl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3cc(Br)cs3)CC1)CC2
InChIInChI=1S/C26H30BrN3OS.ClH/c27-23-16-25(32-18-23)7-8-26(31)29-24-5-2-19(3-6-24)9-12-30-13-10-21-4-1-20(17-28)15-22(21)11-14-30;/h1,4,7-8,15-16,18-19,24H,2-3,5-6,9-14H2,(H,29,31);1H/b8-7+;
InChIKeyWYHXEZXQYOFNIW-USRGLUTNSA-N
XLogP5.98
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3cc(Br)cs3)CC1)CC2.
What is the InChIKey of (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?
The InChIKey is WYHXEZXQYOFNIW-USRGLUTNSA-N. The full InChI is InChI=1S/C26H30BrN3OS.ClH/c27-23-16-25(32-18-23)7-8-26(31)29-24-5-2-19(3-6-24)9-12-30-13-10-21-4-1-20(17-28)15-22(21)11-14-30;/h1,4,7-8,15-16,18-19,24H,2-3,5-6,9-14H2,(H,29,31);1H/b8-7+;.
What are the key properties of (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?
(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 has a molecular weight of 548.98 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44534034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).