(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide

C22H19NO3S — CID 26444182

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C22H19NO3S/c1-23(14-16-7-10-19-20(13-16)26-15-25-19)22(24)12-9-18-8-11-21(27-18)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3/b12-9+
InChIKeyKHGLIVCLIJEULM-FMIVXFBMSA-N
MW377.47 g/mol
LogP4.82
Rot. Bonds5

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide (PubChem CID 26444182) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide
PubChem CID26444182
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C22H19NO3S/c1-23(14-16-7-10-19-20(13-16)26-15-25-19)22(24)12-9-18-8-11-21(27-18)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3/b12-9+
InChIKeyKHGLIVCLIJEULM-FMIVXFBMSA-N
XLogP4.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 30549045
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 30549125
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-N-methylprop-2-enamide
CID 9117658
(E)-N-methyl-3-(5-phenylthiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 51123745
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
CID 55372223
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 69227483
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide
CID 26444172
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18116239
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972753
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166358
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide (CID 26444182) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide is CN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1ccc(-c2ccccc2)s1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The InChIKey is KHGLIVCLIJEULM-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-23(14-16-7-10-19-20(13-16)26-15-25-19)22(24)12-9-18-8-11-21(27-18)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3/b12-9+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide has a molecular weight of 377.47 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 26444182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).