(E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride

C23H27ClN2O2S — CID 110180136

IUPAC(E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride
SMILESCc1ccc(/C=C/C(=O)Nc2cccc(C(=O)CC[NH+]3CCSCC3)c2)cc1.[Cl-]
InChIInChI=1S/C23H26N2O2S.ClH/c1-18-5-7-19(8-6-18)9-10-23(27)24-21-4-2-3-20(17-21)22(26)11-12-25-13-15-28-16-14-25;/h2-10,17H,11-16H2,1H3,(H,24,27);1H/b10-9+;
InChIKeyWTINKOKNTIPSKI-RRABGKBLSA-N
MW431.00 g/mol
LogP-0.14
Rot. Bonds7

About (E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride

(E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride (PubChem CID 110180136) has the molecular formula C23H27ClN2O2S and a molecular weight of 431.00 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride
PubChem CID110180136
Molecular FormulaC23H27ClN2O2S
Molecular Weight431.00 g/mol
Exact Mass430.15
IUPAC Name(E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride
SMILESCc1ccc(/C=C/C(=O)Nc2cccc(C(=O)CC[NH+]3CCSCC3)c2)cc1.[Cl-]
InChIInChI=1S/C23H26N2O2S.ClH/c1-18-5-7-19(8-6-18)9-10-23(27)24-21-4-2-3-20(17-21)22(26)11-12-25-13-15-28-16-14-25;/h2-10,17H,11-16H2,1H3,(H,24,27);1H/b10-9+;
InChIKeyWTINKOKNTIPSKI-RRABGKBLSA-N
XLogP-0.14
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.00
LogP ≤ 5-0.14
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-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride
CID 110179731
(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]hexanamide
CID 26161245
N-(4-fluorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 26158897
N-methyl-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-phenylbenzamide
CID 17227789
4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17232322
N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
CID 896669
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
N,N-dimethyl-3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]benzamide
CID 33159074
(E)-3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692428
(E)-3-(4-aminophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 84551872
3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692427

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride?
The IUPAC name of (E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride (CID 110180136) is (E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride is Cc1ccc(/C=C/C(=O)Nc2cccc(C(=O)CC[NH+]3CCSCC3)c2)cc1.[Cl-].
What is the InChIKey of (E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride?
The InChIKey is WTINKOKNTIPSKI-RRABGKBLSA-N. The full InChI is InChI=1S/C23H26N2O2S.ClH/c1-18-5-7-19(8-6-18)9-10-23(27)24-21-4-2-3-20(17-21)22(26)11-12-25-13-15-28-16-14-25;/h2-10,17H,11-16H2,1H3,(H,24,27);1H/b10-9+;.
What are the key properties of (E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride?
(E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride has a molecular weight of 431.00 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride is sourced from PubChem (CID 110180136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).