(E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide

C19H19NO3S — CID 146661400

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide
SMILESCCC(S)N(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H19NO3S/c1-2-19(24)20(15-6-4-3-5-7-15)18(21)11-9-14-8-10-16-17(12-14)23-13-22-16/h3-12,19,24H,2,13H2,1H3/b11-9+
InChIKeyDFTVTJNSMORCQY-PKNBQFBNSA-N
MW341.43 g/mol
LogP4.13
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide (PubChem CID 146661400) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide
PubChem CID146661400
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide
SMILESCCC(S)N(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H19NO3S/c1-2-19(24)20(15-6-4-3-5-7-15)18(21)11-9-14-8-10-16-17(12-14)23-13-22-16/h3-12,19,24H,2,13H2,1H3/b11-9+
InChIKeyDFTVTJNSMORCQY-PKNBQFBNSA-N
XLogP4.13
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide
CID 879645
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide
CID 18190716
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide (CID 146661400) is (E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide is CCC(S)N(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide?
The InChIKey is DFTVTJNSMORCQY-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-2-19(24)20(15-6-4-3-5-7-15)18(21)11-9-14-8-10-16-17(12-14)23-13-22-16/h3-12,19,24H,2,13H2,1H3/b11-9+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide has a molecular weight of 341.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide is sourced from PubChem (CID 146661400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).