(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide

C23H19NO4S — CID 9448952

IUPAC(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(/C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1
InChIInChI=1S/C23H19NO4S/c1-15-9-12-29-21(15)14-18(22(25)16-5-3-2-4-6-16)23(26)24-17-7-8-19-20(13-17)28-11-10-27-19/h2-9,12-14H,10-11H2,1H3,(H,24,26)/b18-14+
InChIKeyNUZPUKIJPYGMOE-NBVRZTHBSA-N
MW405.48 g/mol
LogP4.73
Rot. Bonds5

About (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 9448952) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID9448952
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(/C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1
InChIInChI=1S/C23H19NO4S/c1-15-9-12-29-21(15)14-18(22(25)16-5-3-2-4-6-16)23(26)24-17-7-8-19-20(13-17)28-11-10-27-19/h2-9,12-14H,10-11H2,1H3,(H,24,26)/b18-14+
InChIKeyNUZPUKIJPYGMOE-NBVRZTHBSA-N
XLogP4.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 9448951
(Z)-3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylprop-2-enamide
CID 1290804
N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100737104
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-2-thiophen-2-ylacetamide
CID 94297417
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,6-dimethylphenyl)oxamide
CID 45000357
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883293
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzamide
CID 6460389
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991677
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9447617
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90480693
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049332

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 9448952) is (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1/C=C(/C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is NUZPUKIJPYGMOE-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-15-9-12-29-21(15)14-18(22(25)16-5-3-2-4-6-16)23(26)24-17-7-8-19-20(13-17)28-11-10-27-19/h2-9,12-14H,10-11H2,1H3,(H,24,26)/b18-14+.
What are the key properties of (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 405.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 9448952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).