(E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride

C23H25Cl2N3OS — CID 44529060

IUPAC(E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride
SMILESCN1CCN(Cc2cc3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3s2)CC1.Cl
InChIInChI=1S/C23H24ClN3OS.ClH/c1-26-9-11-27(12-10-26)16-21-15-18-14-20(6-7-22(18)29-21)25-23(28)8-5-17-3-2-4-19(24)13-17;/h2-8,13-15H,9-12,16H2,1H3,(H,25,28);1H/b8-5+;
InChIKeyXEFCZZPSPHXVCE-HAAWTFQLSA-N
MW462.45 g/mol
LogP5.38
Rot. Bonds5

About (E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride

(E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride (PubChem CID 44529060) has the molecular formula C23H25Cl2N3OS and a molecular weight of 462.45 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride
PubChem CID44529060
Molecular FormulaC23H25Cl2N3OS
Molecular Weight462.45 g/mol
Exact Mass461.11
IUPAC Name(E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride
SMILESCN1CCN(Cc2cc3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3s2)CC1.Cl
InChIInChI=1S/C23H24ClN3OS.ClH/c1-26-9-11-27(12-10-26)16-21-15-18-14-20(6-7-22(18)29-21)25-23(28)8-5-17-3-2-4-19(24)13-17;/h2-8,13-15H,9-12,16H2,1H3,(H,25,28);1H/b8-5+;
InChIKeyXEFCZZPSPHXVCE-HAAWTFQLSA-N
XLogP5.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride (CID 44529060) is (E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride is CN1CCN(Cc2cc3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3s2)CC1.Cl.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride?
The InChIKey is XEFCZZPSPHXVCE-HAAWTFQLSA-N. The full InChI is InChI=1S/C23H24ClN3OS.ClH/c1-26-9-11-27(12-10-26)16-21-15-18-14-20(6-7-22(18)29-21)25-23(28)8-5-17-3-2-4-19(24)13-17;/h2-8,13-15H,9-12,16H2,1H3,(H,25,28);1H/b8-5+;.
What are the key properties of (E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride?
(E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride has a molecular weight of 462.45 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 44529060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).