(E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide

C20H25N2O2S+ — CID 9481514

IUPAC(E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NCc1ccccc1C[NH+]1CCOCC1
InChIInChI=1S/C20H24N2O2S/c1-16-8-13-25-19(16)6-7-20(23)21-14-17-4-2-3-5-18(17)15-22-9-11-24-12-10-22/h2-8,13H,9-12,14-15H2,1H3,(H,21,23)/p+1/b7-6+
InChIKeyOMKDVZNPEBWLRP-VOTSOKGWSA-O
MW357.50 g/mol
LogP1.80
Rot. Bonds6

About (E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 9481514) has the molecular formula C20H25N2O2S+ and a molecular weight of 357.50 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID9481514
Molecular FormulaC20H25N2O2S+
Molecular Weight357.50 g/mol
Exact Mass357.16
IUPAC Name(E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NCc1ccccc1C[NH+]1CCOCC1
InChIInChI=1S/C20H24N2O2S/c1-16-8-13-25-19(16)6-7-20(23)21-14-17-4-2-3-5-18(17)15-22-9-11-24-12-10-22/h2-8,13H,9-12,14-15H2,1H3,(H,21,23)/p+1/b7-6+
InChIKeyOMKDVZNPEBWLRP-VOTSOKGWSA-O
XLogP1.80
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.80
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

(E)-N-[(2-chlorophenyl)methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9165268
(E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481446
(E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9143238
(E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8546096
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481568
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
2,5-dimethyl-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]benzamide
CID 9481202
N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2,2-diphenylacetamide
CID 9209104
(E)-N-(2-hydroxy-2-phenylethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 43416373
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
3-(3-methylthiophen-2-yl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide
CID 76924492
(E)-3-(1,3-benzodioxol-5-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969012

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide (CID 9481514) is (E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide is Cc1ccsc1/C=C/C(=O)NCc1ccccc1C[NH+]1CCOCC1.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is OMKDVZNPEBWLRP-VOTSOKGWSA-O. The full InChI is InChI=1S/C20H24N2O2S/c1-16-8-13-25-19(16)6-7-20(23)21-14-17-4-2-3-5-18(17)15-22-9-11-24-12-10-22/h2-8,13H,9-12,14-15H2,1H3,(H,21,23)/p+1/b7-6+.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 357.50 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 9481514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).